From 1dec38aa4913fd167a78a09dadadac7dc663d722 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 28 Aug 2025 16:20:43 -0400
Subject: [PATCH 001/192] example installation of pdf pack

---
 docs/source/getting-started.rst | 32 ++++++++++++++++++++++++++++++--
 1 file changed, 30 insertions(+), 2 deletions(-)

diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
index 3277cd8..25780c8 100644
--- a/docs/source/getting-started.rst
+++ b/docs/source/getting-started.rst
@@ -13,12 +13,13 @@ Getting started
     :width: 150px
     :align: right
 
-For detailed instructions and in-depth examples of modeling with ``diffpy.cmi``, we highly recommend the book,
+For detailed instructions and in-depth examples of modeling Pair Distribution Function data with ``diffpy.cmi``, we highly recommend the book,
 
 *Atomic Pair Distribution Function Analysis: A Primer* by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023).
 
 To purchase this book, please visit `this link <https://www.amazon.com/Atomic-Pair-Distribution-Function-Analysis/dp/0198885806>`_.
 
+
 Installation
 ------------
 
@@ -34,7 +35,7 @@ To confirm that the installation was successful, type
 
 .. code-block:: bash
 
-        python -c "import diffpy.cmi; print(diffpy.cmi.__version__)"
+        cmi --version
 
 The output should print the latest version.
 
@@ -88,6 +89,33 @@ List and get installed examples,
     cmi example list
     cmi example (copy) <example_name>
 
+.. admonition:: Example installation
+
+    For example, to install the pack for PDF modeling, type,
+
+    .. code-block:: bash
+
+        cmi install pdf
+
+    To check to see if the pack was installed, type,
+
+    .. code-block:: bash
+
+        cmi pack list
+
+    The output should look something like this,
+
+    .. code-block:: bash
+
+        Installed:
+            - core
+            - pdf
+        Available to install:
+            - plotting
+            - tests
+            - docs
+
+
 Data and Examples
 -----------------
 

From c5b9eeaafc86e3b54543b265a4d73c64bd048350 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 28 Aug 2025 16:21:42 -0400
Subject: [PATCH 002/192] news

---
 news/install-instructions.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/install-instructions.rst

diff --git a/news/install-instructions.rst b/news/install-instructions.rst
new file mode 100644
index 0000000..34f8f01
--- /dev/null
+++ b/news/install-instructions.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add example for installing pdf pack.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 64adef0dc412f9593f48d5d159b0a2cba793afba Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 28 Aug 2025 16:39:51 -0400
Subject: [PATCH 003/192] remove parenths around copy

---
 docs/source/getting-started.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
index 25780c8..2c741de 100644
--- a/docs/source/getting-started.rst
+++ b/docs/source/getting-started.rst
@@ -87,7 +87,7 @@ List and get installed examples,
 .. code-block:: bash
 
     cmi example list
-    cmi example (copy) <example_name>
+    cmi example copy <example_name>
 
 .. admonition:: Example installation
 

From 6516a858f346c33a751548d4d15d812644c4b447 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 28 Aug 2025 16:52:28 -0400
Subject: [PATCH 004/192] docs: add example usage for copying examples

---
 docs/source/getting-started.rst | 53 ++++++++++++++++++++++++++++-----
 1 file changed, 46 insertions(+), 7 deletions(-)

diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
index 2c741de..363e5b7 100644
--- a/docs/source/getting-started.rst
+++ b/docs/source/getting-started.rst
@@ -82,13 +82,6 @@ Install a pack or profile (by name or path),
     cmi install <profile_name>
     cmi install </absolute/path/to/profile>
 
-List and get installed examples,
-
-.. code-block:: bash
-
-    cmi example list
-    cmi example copy <example_name>
-
 .. admonition:: Example installation
 
     For example, to install the pack for PDF modeling, type,
@@ -116,6 +109,52 @@ List and get installed examples,
             - docs
 
 
+Download examples
+-----------------
+
+To list and copy example scripts and data to your working directory, type,
+
+.. code-block:: bash
+
+    cmi example list
+    cmi example copy <example_name>
+
+.. admonition:: Example
+
+    For example, to see the example scripts for PDF fitting, type,
+
+    .. code-block:: bash
+
+        cmi example list
+
+    The output should look something like this,
+
+    .. code-block:: bash
+
+        ch03NiModelling
+        ch05Fit2Phase
+        ch06RefineCrystalStructureGen
+        ch07StructuralPhaseTransitions
+        ch08NPRefinement
+        ch10DisorderedNanostructuredFilms
+        ch11ClusterXYZ
+
+    To copy the example for bulk Ni PDF fitting, type,
+
+    .. code-block:: bash
+
+        cmi example copy ch03NiModelling
+
+    This will copy the example directory ``ch03NiModelling`` to your working directory. Within this directory exists
+    the scripts and data to fit the bulk Ni PDF.
+
+    You can then run the fitting script with,
+
+    .. code-block:: bash
+
+        python ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
+
+
 Data and Examples
 -----------------
 

From e1e7d383524eb676ee734fcfdd7687df2cea5a9f Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 29 Aug 2025 11:56:35 -0400
Subject: [PATCH 005/192] add pdfttp examples and data

---
 docs/examples/ch03NiModelling/data/Ni.cif     |   216 +
 docs/examples/ch03NiModelling/data/Ni.gr      |  6022 ++++++++++
 .../ch03NiModelling/data/Pt-nanoparticles.gr  |  6022 ++++++++++
 docs/examples/ch03NiModelling/data/Pt.cif     |   232 +
 .../exercises/diffpy-cmi/fitBulkNi.ipynb      |   695 ++
 .../exercises/diffpy-cmi/fitNPPt.ipynb        |   569 +
 .../solutions/diffpy-cmi/fitBulkNi.py         |   418 +
 .../diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb     |  1117 ++
 .../solutions/diffpy-cmi/fitNPPt.py           |   373 +
 .../solutions/diffpy-cmi/helper_functions.py  |   456 +
 docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif |   216 +
 docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif |   255 +
 docs/examples/ch05Fit2Phase/data/iq/ni.iq     |  2589 ++++
 docs/examples/ch05Fit2Phase/data/iq/ph.txt    |     1 +
 docs/examples/ch05Fit2Phase/data/iq/si.iq     |  2589 ++++
 docs/examples/ch05Fit2Phase/data/iq/sini.iq   |  2589 ++++
 docs/examples/ch05Fit2Phase/data/ni.gr        |  6001 +++++++++
 docs/examples/ch05Fit2Phase/data/si.gr        |  6001 +++++++++
 docs/examples/ch05Fit2Phase/data/sini.gr      |  6001 +++++++++
 .../solutions/diffpy-cmi/fit2P.py             |   408 +
 .../data/BaZn2As2.cif                         |   110 +
 .../data/BaZn2As2_K-Mn-doped_300K.gr          | 10022 +++++++++++++++
 .../solutions/diffpy-cmi/fitCrystalGen.py     |   377 +
 .../solutions/pdfgui/BaZn2As2_mod.cif         |   114 +
 .../data/SrFe2As2_150K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_156K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_162K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_168K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_174K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_180K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_186K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_192K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_198K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_204K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_210K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_216K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_222K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_228K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_234K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_240K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_246K.gr                     | 10027 ++++++++++++++++
 .../data/SrFe2As2_orthorhombic.cif            |   314 +
 .../data/SrFe2As2_tetragonal.cif              |   105 +
 .../solutions/diffpy-cmi/fitTSeries.py        |   394 +
 docs/examples/ch08NPRefinement/data/CdSe-1.gr |  5008 ++++++++
 docs/examples/ch08NPRefinement/data/CdSe-2.gr |  5008 ++++++++
 docs/examples/ch08NPRefinement/data/CdSe-3.gr |  5008 ++++++++
 docs/examples/ch08NPRefinement/data/CdSe-4.gr |  5008 ++++++++
 .../ch08NPRefinement/data/CdSe-Wurtzite.cif   |    37 +
 .../ch08NPRefinement/data/CdSe-Zincblende.cif |   121 +
 .../ch08NPRefinement/data/CdSe-bulk.gr        |  5008 ++++++++
 .../solutions/diffpy-cmi/fitCdSeNP.py         |   668 +
 docs/examples/ch11ClusterXYZ/data/CdSe.gr     |  5001 ++++++++
 docs/examples/ch11ClusterXYZ/data/CdSe.xyz    |    93 +
 .../solutions/diffpy-cmi/fitCdSeNP.py         |   304 +
 55 files changed, 255929 insertions(+)
 create mode 100644 docs/examples/ch03NiModelling/data/Ni.cif
 create mode 100644 docs/examples/ch03NiModelling/data/Ni.gr
 create mode 100644 docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr
 create mode 100644 docs/examples/ch03NiModelling/data/Pt.cif
 create mode 100644 docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
 create mode 100644 docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
 create mode 100644 docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
 create mode 100644 docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb
 create mode 100644 docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
 create mode 100644 docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py
 create mode 100644 docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif
 create mode 100644 docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif
 create mode 100644 docs/examples/ch05Fit2Phase/data/iq/ni.iq
 create mode 100644 docs/examples/ch05Fit2Phase/data/iq/ph.txt
 create mode 100644 docs/examples/ch05Fit2Phase/data/iq/si.iq
 create mode 100644 docs/examples/ch05Fit2Phase/data/iq/sini.iq
 create mode 100644 docs/examples/ch05Fit2Phase/data/ni.gr
 create mode 100644 docs/examples/ch05Fit2Phase/data/si.gr
 create mode 100644 docs/examples/ch05Fit2Phase/data/sini.gr
 create mode 100644 docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
 create mode 100644 docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
 create mode 100644 docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
 create mode 100644 docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
 create mode 100644 docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif
 create mode 100644 docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-1.gr
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-2.gr
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-3.gr
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-4.gr
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif
 create mode 100644 docs/examples/ch08NPRefinement/data/CdSe-bulk.gr
 create mode 100644 docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
 create mode 100644 docs/examples/ch11ClusterXYZ/data/CdSe.gr
 create mode 100644 docs/examples/ch11ClusterXYZ/data/CdSe.xyz
 create mode 100644 docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py

diff --git a/docs/examples/ch03NiModelling/data/Ni.cif b/docs/examples/ch03NiModelling/data/Ni.cif
new file mode 100644
index 0000000..cfaa968
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Ni.cif
@@ -0,0 +1,216 @@
+data_New_Crystal
+_audit_creation_method         'generated by CrystalMaker 9.0.3'
+_cell_length_a                   3.5200(0)
+_cell_length_b                   3.5200(0)
+_cell_length_c                   3.5200(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma               90.0000(0)
+
+_symmetry_space_group_name_H-M     'F m3m'
+_symmetry_Int_Tables_number         225
+_symmetry_cell_setting             cubic
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,+x,+y'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,+z,+x'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'+x,+y,-z'
+'+x,1/2+y,1/2-z'
+'1/2+x,1/2+y,-z'
+'1/2+x,+y,1/2-z'
+'+z,+x,-y'
+'+z,1/2+x,1/2-y'
+'1/2+z,1/2+x,-y'
+'1/2+z,+x,1/2-y'
+'+y,+z,-x'
+'+y,1/2+z,1/2-x'
+'1/2+y,1/2+z,-x'
+'1/2+y,+z,1/2-x'
+'-x,+y,+z'
+'-x,1/2+y,1/2+z'
+'1/2-x,1/2+y,+z'
+'1/2-x,+y,1/2+z'
+'-z,+x,+y'
+'-z,1/2+x,1/2+y'
+'1/2-z,1/2+x,+y'
+'1/2-z,+x,1/2+y'
+'-y,+z,+x'
+'-y,1/2+z,1/2+x'
+'1/2-y,1/2+z,+x'
+'1/2-y,+z,1/2+x'
+'-x,+y,-z'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,+x,-y'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,+z,-x'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,+x,+z'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,+z,+y'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,+y,+x'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'+y,+x,-z'
+'+y,1/2+x,1/2-z'
+'1/2+y,1/2+x,-z'
+'1/2+y,+x,1/2-z'
+'+x,+z,-y'
+'+x,1/2+z,1/2-y'
+'1/2+x,1/2+z,-y'
+'1/2+x,+z,1/2-y'
+'+z,+y,-x'
+'+z,1/2+y,1/2-x'
+'1/2+z,1/2+y,-x'
+'1/2+z,+y,1/2-x'
+'+y,-x,+z'
+'+y,1/2-x,1/2+z'
+'1/2+y,1/2-x,+z'
+'1/2+y,-x,1/2+z'
+'+x,-z,+y'
+'+x,1/2-z,1/2+y'
+'1/2+x,1/2-z,+y'
+'1/2+x,-z,1/2+y'
+'+z,-y,+x'
+'+z,1/2-y,1/2+x'
+'1/2+z,1/2-y,+x'
+'1/2+z,-y,1/2+x'
+'+y,-x,-z'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,-z,-y'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,-y,-x'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+'-x,-y,-z'
+'-x,1/2-y,1/2-z'
+'1/2-x,1/2-y,-z'
+'1/2-x,-y,1/2-z'
+'-z,-x,-y'
+'-z,1/2-x,1/2-y'
+'1/2-z,1/2-x,-y'
+'1/2-z,-x,1/2-y'
+'-y,-z,-x'
+'-y,1/2-z,1/2-x'
+'1/2-y,1/2-z,-x'
+'1/2-y,-z,1/2-x'
+'-x,-y,+z'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,-x,+y'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,-z,+x'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+x,-y,-z'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,-x,-y'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,-z,-x'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'+x,-y,+z'
+'+x,1/2-y,1/2+z'
+'1/2+x,1/2-y,+z'
+'1/2+x,-y,1/2+z'
+'+z,-x,+y'
+'+z,1/2-x,1/2+y'
+'1/2+z,1/2-x,+y'
+'1/2+z,-x,1/2+y'
+'+y,-z,+x'
+'+y,1/2-z,1/2+x'
+'1/2+y,1/2-z,+x'
+'1/2+y,-z,1/2+x'
+'-y,-x,-z'
+'-y,1/2-x,1/2-z'
+'1/2-y,1/2-x,-z'
+'1/2-y,-x,1/2-z'
+'-x,-z,-y'
+'-x,1/2-z,1/2-y'
+'1/2-x,1/2-z,-y'
+'1/2-x,-z,1/2-y'
+'-z,-y,-x'
+'-z,1/2-y,1/2-x'
+'1/2-z,1/2-y,-x'
+'1/2-z,-y,1/2-x'
+'-y,-x,+z'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,-z,+y'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,-y,+x'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-y,+x,-z'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,+z,-y'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,+y,-x'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'-y,+x,+z'
+'-y,1/2+x,1/2+z'
+'1/2-y,1/2+x,+z'
+'1/2-y,+x,1/2+z'
+'-x,+z,+y'
+'-x,1/2+z,1/2+y'
+'1/2-x,1/2+z,+y'
+'1/2-x,+z,1/2+y'
+'-z,+y,+x'
+'-z,1/2+y,1/2+x'
+'1/2-z,1/2+y,+x'
+'1/2-z,+y,1/2+x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+    Ni1    Ni      0.0000    0.0000    0.0000		0.1		1.0
diff --git a/docs/examples/ch03NiModelling/data/Ni.gr b/docs/examples/ch03NiModelling/data/Ni.gr
new file mode 100644
index 0000000..a1565fc
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Ni.gr
@@ -0,0 +1,6022 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1836
+dataformat = Qnm
+inputfile = Ni.chi
+backgroundfile =
+mode = xray
+bgscale = 1.0
+composition = Ni
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.5
+qmax = 25.0
+rmax = 60.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.9
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
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diff --git a/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr b/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr
new file mode 100644
index 0000000..2378e2e
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr
@@ -0,0 +1,6022 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1863
+dataformat = Qnm
+inputfile = Pt-nanoparticles.chi
+backgroundfile = sub_20170121-140150_W151005_2_ct_300_fe9969_0001.chi
+mode = xray
+bgscale = 0.083088
+composition = Pt
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.1
+qmax = 25.0
+rmax = 6.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.9
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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+58.08 -0.00340785
+58.09 -0.00431673
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+58.2 -3.81737e-05
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+58.58 0.000281004
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+58.7 0.00413247
+58.71 0.00355544
+58.72 0.00286611
+58.73 0.00209296
+58.74 0.00128082
+58.75 0.000467724
+58.76 -0.000308158
+58.77 -0.00101052
+58.78 -0.00160681
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+59 0.00106174
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+59.03 0.000199511
+59.04 0.000114578
+59.05 0.000165583
+59.06 0.000361355
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+59.08 0.00118469
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+59.41 0.0016236
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+59.45 7.15311e-05
+59.46 -0.000574374
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diff --git a/docs/examples/ch03NiModelling/data/Pt.cif b/docs/examples/ch03NiModelling/data/Pt.cif
new file mode 100644
index 0000000..481fa5d
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Pt.cif
@@ -0,0 +1,232 @@
+data_52250-ICSD
+_audit_creation_method         'generated by CrystalMaker 9.0.3'
+_publ_section_comment
+;
+ICSD code: 52250
+
+
+Systematic name: Platinum
+
+Structural formula: Pt
+
+Chemical formula (sum): Pt1
+
+
+Crystal structure data from: Owen, E.A., Yates, E.L. Precision measuremen
+ts of crystal parameters.
+
+;
+_cell_length_a                   3.9237(3)
+_cell_length_b                   3.9237(0)
+_cell_length_c                   3.9237(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma               90.0000(0)
+
+_symmetry_space_group_name_H-M     'F m -3 m'
+_symmetry_Int_Tables_number         225
+_symmetry_cell_setting             cubic
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,+x,+y'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,+z,+x'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'+x,+y,-z'
+'+x,1/2+y,1/2-z'
+'1/2+x,1/2+y,-z'
+'1/2+x,+y,1/2-z'
+'+z,+x,-y'
+'+z,1/2+x,1/2-y'
+'1/2+z,1/2+x,-y'
+'1/2+z,+x,1/2-y'
+'+y,+z,-x'
+'+y,1/2+z,1/2-x'
+'1/2+y,1/2+z,-x'
+'1/2+y,+z,1/2-x'
+'-x,+y,+z'
+'-x,1/2+y,1/2+z'
+'1/2-x,1/2+y,+z'
+'1/2-x,+y,1/2+z'
+'-z,+x,+y'
+'-z,1/2+x,1/2+y'
+'1/2-z,1/2+x,+y'
+'1/2-z,+x,1/2+y'
+'-y,+z,+x'
+'-y,1/2+z,1/2+x'
+'1/2-y,1/2+z,+x'
+'1/2-y,+z,1/2+x'
+'-x,+y,-z'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,+x,-y'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,+z,-x'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,+x,+z'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,+z,+y'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,+y,+x'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'+y,+x,-z'
+'+y,1/2+x,1/2-z'
+'1/2+y,1/2+x,-z'
+'1/2+y,+x,1/2-z'
+'+x,+z,-y'
+'+x,1/2+z,1/2-y'
+'1/2+x,1/2+z,-y'
+'1/2+x,+z,1/2-y'
+'+z,+y,-x'
+'+z,1/2+y,1/2-x'
+'1/2+z,1/2+y,-x'
+'1/2+z,+y,1/2-x'
+'+y,-x,+z'
+'+y,1/2-x,1/2+z'
+'1/2+y,1/2-x,+z'
+'1/2+y,-x,1/2+z'
+'+x,-z,+y'
+'+x,1/2-z,1/2+y'
+'1/2+x,1/2-z,+y'
+'1/2+x,-z,1/2+y'
+'+z,-y,+x'
+'+z,1/2-y,1/2+x'
+'1/2+z,1/2-y,+x'
+'1/2+z,-y,1/2+x'
+'+y,-x,-z'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,-z,-y'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,-y,-x'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+'-x,-y,-z'
+'-x,1/2-y,1/2-z'
+'1/2-x,1/2-y,-z'
+'1/2-x,-y,1/2-z'
+'-z,-x,-y'
+'-z,1/2-x,1/2-y'
+'1/2-z,1/2-x,-y'
+'1/2-z,-x,1/2-y'
+'-y,-z,-x'
+'-y,1/2-z,1/2-x'
+'1/2-y,1/2-z,-x'
+'1/2-y,-z,1/2-x'
+'-x,-y,+z'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,-x,+y'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,-z,+x'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+x,-y,-z'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,-x,-y'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,-z,-x'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'+x,-y,+z'
+'+x,1/2-y,1/2+z'
+'1/2+x,1/2-y,+z'
+'1/2+x,-y,1/2+z'
+'+z,-x,+y'
+'+z,1/2-x,1/2+y'
+'1/2+z,1/2-x,+y'
+'1/2+z,-x,1/2+y'
+'+y,-z,+x'
+'+y,1/2-z,1/2+x'
+'1/2+y,1/2-z,+x'
+'1/2+y,-z,1/2+x'
+'-y,-x,-z'
+'-y,1/2-x,1/2-z'
+'1/2-y,1/2-x,-z'
+'1/2-y,-x,1/2-z'
+'-x,-z,-y'
+'-x,1/2-z,1/2-y'
+'1/2-x,1/2-z,-y'
+'1/2-x,-z,1/2-y'
+'-z,-y,-x'
+'-z,1/2-y,1/2-x'
+'1/2-z,1/2-y,-x'
+'1/2-z,-y,1/2-x'
+'-y,-x,+z'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,-z,+y'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,-y,+x'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-y,+x,-z'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,+z,-y'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,+y,-x'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'-y,+x,+z'
+'-y,1/2+x,1/2+z'
+'1/2-y,1/2+x,+z'
+'1/2-y,+x,1/2+z'
+'-x,+z,+y'
+'-x,1/2+z,1/2+y'
+'1/2-x,1/2+z,+y'
+'1/2-x,+z,1/2+y'
+'-z,+y,+x'
+'-z,1/2+y,1/2+x'
+'1/2-z,1/2+y,+x'
+'1/2-z,+y,1/2+x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_occupancy
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+   Pt1    Pt 1.0000      0.0000    0.0000    0.0000    0.1000
diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
new file mode 100644
index 0000000..ed829ec
--- /dev/null
+++ b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
@@ -0,0 +1,695 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "\n",
+    "<br>\n",
+    "Please see notes in Chapter 3 of the 'PDF to the People' book for additional<br>\n",
+    "explanation of the code.<br>\n",
+    "This Diffpy-CMI script will carry out a structural refinement of a measured<br>\n",
+    "PDF from nickel.  It is the same refinement as is done using PDFgui in this<br>\n",
+    "chapter of the book, only this time using Diffpy-CMI<br>\n",
+    "<br>\n",
+    "1: Import relevant system packages that we will need..."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from scipy.optimize import least_squares"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "... and the relevant CMI packages"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitContribution, FitRecipe\n",
+    "from diffpy.srfit.fitbase import FitResults\n",
+    "from diffpy.srfit.fitbase import Profile\n",
+    "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n",
+    "from diffpy.structure.parsers import getParser\n",
+    "from diffpy.srfit.structure import constrainAsSpaceGroup"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "############# Config ##############################<br>\n",
+    "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located. In this case it is two directories up, in a folder called 'data'.  First we store the absolute directory of this script (`Path(__file__).parent.absolute()`), then we navigate two directories above this in the file tree (`PWD.parent.parent`) and append the name of the data directory `/ \"data\"`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "PWD = Path(__file__).parent.absolute()\n",
+    "DPATH = PWD.parent.parent / \"data\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "3: Give an identifying name for the refinement, similar to what you would name a fit tree in PDFGui."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "FIT_ID = \"Fit_Ni_Bulk\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "4: Specify the names of the input PDF and CIF file that are sitting in that data directory."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "GR_NAME = \"Ni.gr\"\n",
+    "CIF_NAME = \"Ni.cif\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "###### Experimental PDF Config ######################<br>\n",
+    "5: Specify the min, max, and step r-values of the PDF (that we want to fit over) also, specify the Qmax and Qmin values used to reduce the PDF."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "PDF_RMIN = 1.5\n",
+    "PDF_RMAX = 50\n",
+    "PDF_RSTEP = 0.01\n",
+    "QMAX = 25\n",
+    "QMIN = 0.1"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "###### PDF Initialize refinable variables #############<br>\n",
+    "6: We explicitly specify initial values lattice parameter, scale, and isotropic thermal parameters, as well as a correlated motion parameter, in this case delta_2."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "CUBICLAT_I = 3.52\n",
+    "SCALE_I = 0.4\n",
+    "UISO_I = 0.005\n",
+    "DELTA2_I = 2"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "7: We will give initial values for the instrumental parameters, but because<br>\n",
+    "this is a calibrant, we will also refine these variables."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "QDAMP_I = 0.04\n",
+    "QBROAD_I = 0.02"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "If we want to run using multiprocessors, we can switch this to 'True'.<br>\n",
+    "This requires that the 'psutil' python package installed."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "RUN_PARALLEL = True"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "###### Functions that will carry out the refinement ##################<br>\n",
+    "8: We define a function 'make_recipe' to make the recipe that the fit will follow.<br>\n",
+    "This Fit Recipe object contains the PDF data, information on all the structure(s)<br>\n",
+    "we will use to fit, and all relevant details necessary to run the fit."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def make_recipe(cif_path, dat_path):\n",
+    "    \"\"\"\n",
+    "    Creates and returns a Fit Recipe object\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    cif_path :  string, The full path to the structure CIF file to load.\n",
+    "    dat_path :  string, The full path to the PDF data to be fit.\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    recipe :    The initialized Fit Recipe object using the dat_path and structure path\n",
+    "                provided.\n",
+    "    \"\"\"\n",
+    "    # 9: Create a CIF file parsing object, and use it to parse out\n",
+    "    # relevant info and load the structure in the CIF file. This\n",
+    "    # includes the space group of the structure. We need this so we\n",
+    "    # can constrain the structure parameters later on.\n",
+    "    p_cif = getParser('cif')\n",
+    "    stru1 = p_cif.parseFile(cif_path)\n",
+    "    sg = p_cif.spacegroup.short_name\n",
+    "\n",
+    "    # 10: Create a Profile object for the experimental dataset.\n",
+    "    # This handles all details about the dataset.\n",
+    "    # We also tell this profile the range and mesh of points in r-space.\n",
+    "    # The 'PDFParser' function should parse out the appropriate Q_min and\n",
+    "    # Q_max from the *.gr file, if the information is present.\n",
+    "    profile = Profile()\n",
+    "    parser = PDFParser()\n",
+    "    parser.parseFile(dat_path)\n",
+    "    profile.loadParsedData(parser)\n",
+    "    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n",
+    "\n",
+    "    # 11: Create a PDF Generator object for a periodic structure model.\n",
+    "    # Here we name it arbitrarily 'G1' and we give it the structure object.\n",
+    "    # This Generator will later compute the model PDF for the structure\n",
+    "    # object we provide it here.\n",
+    "    generator_crystal1 = PDFGenerator(\"G1\")\n",
+    "    generator_crystal1.setStructure(stru1, periodic=True)\n",
+    "\n",
+    "    # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.\n",
+    "    # We then give the PDF Generator object we created just above\n",
+    "    # to this Fit Contribution object. The Fit Contribution holds\n",
+    "    # the equation used to fit the PDF.\n",
+    "    contribution = FitContribution(\"crystal\")\n",
+    "    contribution.addProfileGenerator(generator_crystal1)\n",
+    "\n",
+    "    # If you have a multi-core computer (you probably do),\n",
+    "    # run your refinement in parallel!\n",
+    "    # Here we just make sure not to overload your CPUs.\n",
+    "    if RUN_PARALLEL:\n",
+    "        try:\n",
+    "            import psutil\n",
+    "            import multiprocessing\n",
+    "            from multiprocessing import Pool\n",
+    "        except ImportError:\n",
+    "            print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n",
+    "        syst_cores = multiprocessing.cpu_count()\n",
+    "        cpu_percent = psutil.cpu_percent()\n",
+    "        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n",
+    "        ncpu = int(np.max([1, avail_cores]))\n",
+    "        pool = Pool(processes=ncpu)\n",
+    "        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n",
+    "\n",
+    "    # 13: Set the experimental profile, within the Fit Contribution object,\n",
+    "    # to the Profile object we created earlier.\n",
+    "    contribution.setProfile(profile, xname=\"r\")\n",
+    "\n",
+    "    # 14: Set an equation, within the Fit Contribution, based on your PDF\n",
+    "    # Generators. Here we simply have one Generator, 'G1', and a scale variable,\n",
+    "    # 's1'. Using this structure is a very flexible way of adding additional\n",
+    "    # Generators (ie. multiple structural phases), experimental Profiles,\n",
+    "    # PDF characteristic functions (ie. shape envelopes), and more.\n",
+    "    contribution.setEquation(\"s1*G1\")\n",
+    "\n",
+    "    # 15: Create the Fit Recipe object that holds all the details of the fit,\n",
+    "    # defined in previous lines above. We give the Fit Recipe the Fit\n",
+    "    # Contribution we created earlier.\n",
+    "    recipe = FitRecipe()\n",
+    "    recipe.addContribution(contribution)\n",
+    "\n",
+    "    # 16: Initialize the instrument parameters, Q_damp and Q_broad, and\n",
+    "    # assign Q_max and Q_min, all part of the PDF Generator object.\n",
+    "    # It's possible that the 'PDFParse' function we used above\n",
+    "    # already parsed out this information, but in case it didn't, we set it\n",
+    "    # explicitly again here.\n",
+    "    # All parameter objects can have their value assigned using the\n",
+    "    # below '.value = ' syntax.\n",
+    "    recipe.crystal.G1.qdamp.value = QDAMP_I\n",
+    "    recipe.crystal.G1.qbroad.value = QBROAD_I\n",
+    "    recipe.crystal.G1.setQmax(QMAX)\n",
+    "    recipe.crystal.G1.setQmin(QMIN)\n",
+    "\n",
+    "    # 17: Add a variable to the Fit Recipe object, initialize the variables\n",
+    "    # with some value, and tag it with an arbitrary string. Here we add the scale\n",
+    "    # parameter from the Fit Contribution. The '.addVar' method can be\n",
+    "    # used to add variables to the Fit Recipe.\n",
+    "    recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n",
+    "\n",
+    "    # 18: Configure some additional fit variables pertaining to symmetry.\n",
+    "    # We can use the srfit function 'constrainAsSpaceGroup' to constrain\n",
+    "    # the lattice and ADP parameters according to the Fm-3m space group.\n",
+    "    # First we establish the relevant parameters, then we loop through\n",
+    "    # the parameters and activate and tag them. We must explicitly set the\n",
+    "    # ADP parameters using 'value=' because CIF had no ADP data.\n",
+    "    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n",
+    "                                             sg)\n",
+    "    for par in spacegroupparams.latpars:\n",
+    "        recipe.addVar(par,\n",
+    "                      value=CUBICLAT_I,\n",
+    "                      fixed=False,\n",
+    "                      name=\"fcc_Lat\",\n",
+    "                      tag=\"lat\")\n",
+    "    for par in spacegroupparams.adppars:\n",
+    "        recipe.addVar(par,\n",
+    "                      value=UISO_I,\n",
+    "                      fixed=False,\n",
+    "                      name=\"fcc_ADP\",\n",
+    "                      tag=\"adp\")\n",
+    "\n",
+    "    # 19: Add delta and instrumental parameters to Fit Recipe.\n",
+    "    # These parameters are contained as part of the PDF Generator object\n",
+    "    # and initialized with values as defined in the opening of the script.\n",
+    "    # We give them unique names, and tag them with relevant strings.\n",
+    "    recipe.addVar(generator_crystal1.delta2,\n",
+    "                  name=\"Ni_Delta2\",\n",
+    "                  value=DELTA2_I,\n",
+    "                  tag=\"d2\")\n",
+    "    recipe.addVar(generator_crystal1.qdamp,\n",
+    "                  fixed=False,\n",
+    "                  name=\"Calib_Qdamp\",\n",
+    "                  value=QDAMP_I,\n",
+    "                  tag=\"inst\")\n",
+    "    recipe.addVar(generator_crystal1.qbroad,\n",
+    "                  fixed=False,\n",
+    "                  name=\"Calib_Qbroad\",\n",
+    "                  value=QBROAD_I,\n",
+    "                  tag=\"inst\")\n",
+    "\n",
+    "    # 20: Return the Fit Recipe object to be optimized.\n",
+    "    return recipe\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "21: We create a useful function 'plot_results' for writing a plot of the fit to disk.<br>\n",
+    "We won't go into detail here as much of this is non-CMI specific"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def plot_results(recipe, fig_name):\n",
+    "    \"\"\"\n",
+    "    Creates plots of the fitted PDF and residual, and writes them to disk\n",
+    "    as *.pdf files.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :    The optimized Fit Recipe object containing the PDF data\n",
+    "                we wish to plot.\n",
+    "    fig_name :  Path object, the full path to the figure file to create..\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "    if not isinstance(fig_name, Path):\n",
+    "        fig_name = Path(fig_name)\n",
+    "    plt.clf()\n",
+    "    plt.close('all')\n",
+    "\n",
+    "    # Get an array of the r-values we fitted over.\n",
+    "    r = recipe.crystal.profile.x\n",
+    "\n",
+    "    # Get an array of the observed PDF.\n",
+    "    g = recipe.crystal.profile.y\n",
+    "\n",
+    "    # Get an array of the calculated PDF.\n",
+    "    gcalc = recipe.crystal.profile.ycalc\n",
+    "\n",
+    "    # Make an array of identical shape as g which is offset from g.\n",
+    "    diffzero = -0.65 * max(g) * np.ones_like(g)\n",
+    "\n",
+    "    # Calculate the residual (difference) array and offset it vertically.\n",
+    "    diff = g - gcalc + diffzero\n",
+    "\n",
+    "    # Change some style details of the plot\n",
+    "    mpl.rcParams.update(mpl.rcParamsDefault)\n",
+    "    if (PWD.parent.parent.parent / \"utils\" / \"billinge.mplstyle\").exists():\n",
+    "        plt.style.use(str(PWD.parent.parent.parent /\n",
+    "                       \"utils\" / \"billinge.mplstyle\"))\n",
+    "\n",
+    "    # Create a figure and an axis on which to plot\n",
+    "    fig, ax1 = plt.subplots(1, 1)\n",
+    "\n",
+    "    # Plot the difference offset line\n",
+    "    ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n",
+    "\n",
+    "    # Plot the measured data\n",
+    "    ax1.plot(r,\n",
+    "             g,\n",
+    "             ls=\"None\",\n",
+    "             marker=\"o\",\n",
+    "             ms=5,\n",
+    "             mew=0.2,\n",
+    "             mfc=\"None\",\n",
+    "             label=\"G(r) Data\")\n",
+    "\n",
+    "    # Plot the calculated data\n",
+    "    ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n",
+    "\n",
+    "    # Plot the difference\n",
+    "    ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n",
+    "\n",
+    "    # Let's label the axes!\n",
+    "    ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n",
+    "    ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n",
+    "\n",
+    "    # Tune the tick markers. We are picky!\n",
+    "    ax1.tick_params(axis=\"both\",\n",
+    "                    which=\"major\",\n",
+    "                    top=True,\n",
+    "                    right=True)\n",
+    "\n",
+    "    # Set the boundaries on the x-axis\n",
+    "    ax1.set_xlim(r[0], r[-1])\n",
+    "\n",
+    "    # We definitely want a legend!\n",
+    "    ax1.legend()\n",
+    "\n",
+    "    # Let's use a tight layout. Shun wasted space!\n",
+    "    plt.tight_layout()\n",
+    "\n",
+    "    # This is going to make a figure pop up on screen for you to view.\n",
+    "    # The script will pause until you close the figure!\n",
+    "    plt.show()\n",
+    "\n",
+    "    # Let's save the figure!\n",
+    "    fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "22: By Convention, this main function is where we do most of our work, and it<br>\n",
+    "is the bit of code which will be run when we issue 'python file.py' from a terminal."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def main():\n",
+    "    \"\"\"\n",
+    "    This will run by default when the file is executed using\n",
+    "    'python file.py' in the command line.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    None\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "    # Make some folders to store our output files.\n",
+    "    resdir = PWD / \"res\"\n",
+    "    fitdir = PWD / \"fit\"\n",
+    "    figdir = PWD / \"fig\"\n",
+    "    folders = [resdir, fitdir, figdir]\n",
+    "    for folder in folders:\n",
+    "        if not folder.exists():\n",
+    "            folder.mkdir()\n",
+    "\n",
+    "    # Establish the location of the data and a name for our fit.\n",
+    "    gr_path = DPATH / GR_NAME\n",
+    "    basename = FIT_ID\n",
+    "    print(basename)\n",
+    "\n",
+    "    # Establish the full path of the CIF file with the structure of interest.\n",
+    "    stru_path = DPATH / CIF_NAME\n",
+    "\n",
+    "    # 23: Now we call our 'make_recipe' function created above, giving\n",
+    "    # strings which points to the relevant CIF file and PDF data file.\n",
+    "    recipe = make_recipe(str(stru_path),\n",
+    "                         str(gr_path))\n",
+    "\n",
+    "    # Tell the Fit Recipe we want to write the maximum amount of\n",
+    "    # information to the terminal during fitting.\n",
+    "    # Passing '2' or '1' prints intermediate info, while '0' prints no info.\n",
+    "    recipe.fithooks[0].verbose = 3\n",
+    "\n",
+    "    # 24: During the optimization, fix and free parameters sequentially\n",
+    "    # as you would PDFgui. This leads to more stability in the refinement.\n",
+    "    # This can be done with 'recipe.fix' and 'recipe.free' and we can use\n",
+    "    # either a single parameter name or any of the tags we assigned when creating\n",
+    "    # the fit recipe. We first fix all variables. The tag 'all' incorporates every parameter.\n",
+    "    # We then create a list of 'tags' which we want free sequentially, we\n",
+    "    # loop over them freeing each during a loop, and then fit using the\n",
+    "    # SciPy function 'least_squares'. 'least_squares' takes as its arguments\n",
+    "    # the function to be optimized, here 'recipe.residual',\n",
+    "    # as well as initial values for the fitted parameters, provided by\n",
+    "    # 'recipe.values'. The 'x_scale=\"jac\"' argument is optional\n",
+    "    # and provides for a bit more stability.\n",
+    "    recipe.fix(\"all\")\n",
+    "    tags = [\"lat\", \"scale\", \"adp\", \"d2\", \"all\"]\n",
+    "    for tag in tags:\n",
+    "        recipe.free(tag)\n",
+    "        least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n",
+    "\n",
+    "    # 25: We use the 'savetxt' method of the profile to write a text file\n",
+    "    # containing the measured and fitted PDF to disk.\n",
+    "    # The file is named based on the basename we created earlier, and\n",
+    "    # written to the 'fitdir' directory.\n",
+    "    profile = recipe.crystal.profile\n",
+    "    profile.savetxt(fitdir / f\"{basename}.fit\")\n",
+    "\n",
+    "    # 26: We use the 'FitResults' method to parse out the results from\n",
+    "    # the optimized Fit Recipe, and 'printResults' to print them\n",
+    "    # to the terminal.\n",
+    "    res = FitResults(recipe)\n",
+    "    res.printResults()\n",
+    "\n",
+    "    # 27: We use the 'saveResults' method of 'FitResults' to write a text file\n",
+    "    # containing the fitted parameters and fit quality indices to disk.\n",
+    "    # The file is named based on the basename we created earlier, and\n",
+    "    # written to the 'resdir' directory.\n",
+    "    header = \"crystal_HF.\\n\"\n",
+    "    res.saveResults(resdir / f\"{basename}.res\", header=header)\n",
+    "\n",
+    "    # 28: We use the 'plot_results' method we created earlier to write a pdf file\n",
+    "    # containing the measured and fitted PDF with residual to disk.\n",
+    "    # The file is named based on the 'basename' we created earlier, and\n",
+    "    # written to the 'figdir' directory.\n",
+    "    plot_results(recipe, figdir / basename)\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "This tells python to run the 'main' function we defined above."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "if __name__ == \"__main__\":\n",
+    "    main()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "End of file"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.6.4"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
new file mode 100644
index 0000000..1ecfd02
--- /dev/null
+++ b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
@@ -0,0 +1,569 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "\n",
+    "<br>\n",
+    "Please see notes in Chapter 3 of the 'PDF to the People' book for additional<br>\n",
+    "explanation of the code.<br>\n",
+    "This Diffpy-CMI script will carry out a structural refinement of a measured<br>\n",
+    "PDF from nanocrystalline platinum.  It is the same refinement as is done<br>\n",
+    "using PDFgui in this chapter of the book, only this time using Diffpy-CMI.<br>\n",
+    "It is required that \"fitBulkNi.py\" be run prior to running this example!<br>\n",
+    "<br>\n",
+    "1: Import relevant system packages that we will need..."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import re\n",
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from scipy.optimize import least_squares"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "... and the relevant CMI packages"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitContribution, FitRecipe, FitResults, Profile\n",
+    "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n",
+    "from diffpy.structure.parsers import getParser\n",
+    "from diffpy.srfit.pdf.characteristicfunctions import sphericalCF\n",
+    "from diffpy.srfit.structure import constrainAsSpaceGroup"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "############# Config ##############################<br>\n",
+    "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "PWD = Path(__file__).parent.absolute()\n",
+    "DPATH = PWD.parent.parent / \"data\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "3: Give an identifying name for the refinement."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "FIT_ID = \"Fit_Pt_NP\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "4: Specify the names of the input PDF and CIF files."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "GR_NAME = \"Pt-nanoparticles.gr\"\n",
+    "CIF_NAME = \"Pt.cif\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "###### Experimental PDF Config ######################<br>\n",
+    "5: Specify the min, max, and step r-values of the PDF (that we want to fit over)<br>\n",
+    "also, specify the Q_max and Q_min values used to reduce the PDF."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "PDF_RMIN = 1.5\n",
+    "PDF_RMAX = 50\n",
+    "PDF_RSTEP = 0.01\n",
+    "QMAX = 25\n",
+    "QMIN = 0.1"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "######PDF initialize refinable variables #############<br>\n",
+    "6: We explicitly specify the lattice parameters, scale,<br>\n",
+    "isotropic thermal parameters, and a correlated motion parameter."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "CUBICLAT_I = 3.9\n",
+    "SCALE_I = 0.6\n",
+    "UISO_I = 0.01\n",
+    "DELTA2_I = 4"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "7: For the nanoparticle (NP) case, also provide an initial guess<br>\n",
+    "for the average crystallite size, in Angstrom."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "PSIZE_I = 40"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "8: First, let's read the fit results from the Ni fit.<br>\n",
+    "We parse out the refined values of Q_damp and Q_broad,<br>\n",
+    "instrumental parameters which will be fixed in this fit.<br>\n",
+    "This is a bit of python input/output and regular expression<br>\n",
+    "parsing, which we won't cover here."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "RESDIR = PWD / \"res\"\n",
+    "NIBASENAME = \"Fit_Ni_Bulk\""
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "RES_FILE = RESDIR / f\"{NIBASENAME}.res\""
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "if RES_FILE.exists():\n",
+    "    with open(RES_FILE, \"r\") as file:\n",
+    "        for line in file:\n",
+    "            if line.split(\" \")[0] == \"Calib_Qbroad\":\n",
+    "                QBROAD_I = float(re.split(\" +\", line)[1])\n",
+    "            elif line.split(\" \")[0] == \"Calib_Qdamp\":\n",
+    "                QDAMP_I = float(re.split(\" +\", line)[1])\n",
+    "else:\n",
+    "    print(\"Ni example does not appear to be run\\n\")\n",
+    "    print(\"The Ni example refines instrument parameters\\n\")\n",
+    "    print(\"The instrument parameters are necessary to run this fit\\n\")\n",
+    "    print(\"Please run the Ni example first\\n\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "If we want to run using multiprocessors, we can switch this to 'True'.<br>\n",
+    "This requires that the 'psutil' python package installed."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "RUN_PARALLEL = False"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "###### Functions that will carry out the refinement ##################<br>\n",
+    "9: We define a function 'make_recipe' to make the recipe that the fit will follow."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def make_recipe(cif_path, dat_path):\n",
+    "    \"\"\"\n",
+    "    Creates and returns a Fit Recipe object\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    cif_path :  string, The full path to the structure CIF file to load.\n",
+    "    dat_path :  string, The full path to the PDF data to be fit.\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    recipe :    The initialized Fit Recipe object using the datname and structure path\n",
+    "                provided.\n",
+    "    \"\"\"\n",
+    "    # 10: Create a CIF file parsing object, parse and load the structure, and\n",
+    "    # grab the space group name.\n",
+    "    p_cif = getParser('cif')\n",
+    "    stru1 = p_cif.parseFile(cif_path)\n",
+    "    sg = p_cif.spacegroup.short_name\n",
+    "\n",
+    "    # 11: Create a Profile object for the experimental dataset and\n",
+    "    # tell this profile the range and mesh of points in r-space.\n",
+    "    profile = Profile()\n",
+    "    parser = PDFParser()\n",
+    "    parser.parseFile(dat_path)\n",
+    "    profile.loadParsedData(parser)\n",
+    "    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n",
+    "\n",
+    "    # 12: Create a PDF Generator object for a periodic structure model.\n",
+    "    generator_crystal1 = PDFGenerator(\"G1\")\n",
+    "    generator_crystal1.setStructure(stru1, periodic=True)\n",
+    "\n",
+    "    # 13: Create a Fit Contribution object.\n",
+    "    contribution = FitContribution(\"crystal\")\n",
+    "    contribution.addProfileGenerator(generator_crystal1)\n",
+    "\n",
+    "    # If you have a multi-core computer (you probably do), run your refinement in parallel!\n",
+    "    if RUN_PARALLEL:\n",
+    "        try:\n",
+    "            import psutil\n",
+    "            import multiprocessing\n",
+    "            from multiprocessing import Pool\n",
+    "            syst_cores = multiprocessing.cpu_count()\n",
+    "            cpu_percent = psutil.cpu_percent()\n",
+    "            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n",
+    "            ncpu = int(np.max([1, avail_cores]))\n",
+    "            pool = Pool(processes=ncpu)\n",
+    "            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n",
+    "        except ImportError:\n",
+    "            print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n",
+    "\n",
+    "    # 14: Set the Fit Contribution profile to the Profile object.\n",
+    "    contribution.setProfile(profile, xname=\"r\")\n",
+    "\n",
+    "    # 15: Set an equation, based on your PDF generators. Here we add an extra layer\n",
+    "    # of complexity, incorporating 'f' into our equation. This new term\n",
+    "    # incorporates the effect of finite crystallite size damping on our PDF model.\n",
+    "    # In this case we use a function which models a spherical NP 'sphericalCF'.\n",
+    "    contribution.registerFunction(sphericalCF, name=\"f\")\n",
+    "    contribution.setEquation(\"s1*G1*f\")\n",
+    "\n",
+    "    # 16: Create the Fit Recipe object that holds all the details of the fit.\n",
+    "    recipe = FitRecipe()\n",
+    "    recipe.addContribution(contribution)\n",
+    "\n",
+    "    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and\n",
+    "    # assign Q_max and Q_min.\n",
+    "    generator_crystal1.qdamp.value = QDAMP_I\n",
+    "    generator_crystal1.qbroad.value = QBROAD_I\n",
+    "    generator_crystal1.setQmax(QMAX)\n",
+    "    generator_crystal1.setQmin(QMIN)\n",
+    "\n",
+    "    # 18: Add, initialize, and tag variables in the Fit Recipe object.\n",
+    "    # In this case we also add 'psize', which is the NP size.\n",
+    "    recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n",
+    "    recipe.addVar(contribution.psize, PSIZE_I, tag=\"psize\")\n",
+    "\n",
+    "    # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain\n",
+    "    # the lattice and ADP parameters according to the Fm-3m space group.\n",
+    "    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n",
+    "                                             sg)\n",
+    "    for par in spacegroupparams.latpars:\n",
+    "        recipe.addVar(par, value=CUBICLAT_I, fixed=False,\n",
+    "                      name=\"fcc_Lat\", tag=\"lat\")\n",
+    "    for par in spacegroupparams.adppars:\n",
+    "        recipe.addVar(par, value=UISO_I, fixed=False,\n",
+    "                      name=\"fcc_Uiso\", tag=\"adp\")\n",
+    "\n",
+    "    # 20: Add delta, but not instrumental parameters to Fit Recipe.\n",
+    "    # The instrumental parameters will remain fixed at values obtained from\n",
+    "    # the Ni calibrant in our previous example. As we have not added them through\n",
+    "    # recipe.addVar, they cannot be refined.\n",
+    "    recipe.addVar(generator_crystal1.delta2,\n",
+    "                  name=\"Pt_Delta2\", value=DELTA2_I, tag=\"d2\")\n",
+    "\n",
+    "    # 21: Return the Fit Recipe object to be optimized.\n",
+    "    return recipe\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "22 We create a useful function 'plot_results' for writing a plot of the fit to disk."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def plot_results(recipe, fig_name):\n",
+    "    \"\"\"\n",
+    "    Creates plots of the fitted PDF and residual, and writes them to disk\n",
+    "    as *.pdf files.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :    The optimized Fit Recipe object containing the PDF data\n",
+    "                we wish to plot.\n",
+    "    fig_name :  Path object, the full path to the figure file to create.\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "    if not isinstance(fig_name, Path):\n",
+    "        fig_name = Path(fig_name)\n",
+    "    plt.clf()\n",
+    "    plt.close('all')\n",
+    "    # Get an array of the r-values we fitted over.\n",
+    "    r = recipe.crystal.profile.x\n",
+    "\n",
+    "    # Get an array of the observed PDF.\n",
+    "    g = recipe.crystal.profile.y\n",
+    "\n",
+    "    # Get an array of the calculated PDF.\n",
+    "    gcalc = recipe.crystal.profile.ycalc\n",
+    "\n",
+    "    # Make an array of identical shape as g which is offset from g.\n",
+    "    diffzero = -0.65 * max(g) * np.ones_like(g)\n",
+    "\n",
+    "    # Calculate the residual (difference) array and offset it vertically.\n",
+    "    diff = g - gcalc + diffzero\n",
+    "\n",
+    "    # Change some style details of the plot\n",
+    "    mpl.rcParams.update(mpl.rcParamsDefault)\n",
+    "    if (PWD.parent.parent.parent / \"utils\" / \"billinge.mplstyle\").exists():\n",
+    "        plt.style.use(str(PWD.parent.parent.parent /\n",
+    "                          \"utils\" / \"billinge.mplstyle\"))\n",
+    "\n",
+    "    # Create a figure and an axis on which to plot\n",
+    "    fig, ax1 = plt.subplots(1, 1)\n",
+    "\n",
+    "    # Plot the difference offset line\n",
+    "    ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n",
+    "\n",
+    "    # Plot the measured data\n",
+    "    ax1.plot(r,\n",
+    "             g,\n",
+    "             ls=\"None\",\n",
+    "             marker=\"o\",\n",
+    "             ms=5,\n",
+    "             mew=0.2,\n",
+    "             mfc=\"None\",\n",
+    "             label=\"G(r) Data\")\n",
+    "\n",
+    "    # Plot the calculated data\n",
+    "    ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n",
+    "\n",
+    "    # Plot the difference\n",
+    "    ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n",
+    "\n",
+    "    # Let's label the axes!\n",
+    "    ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n",
+    "    ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n",
+    "\n",
+    "    # Tune the tick markers. We are picky!\n",
+    "    ax1.tick_params(axis=\"both\",\n",
+    "                    which=\"major\",\n",
+    "                    top=True,\n",
+    "                    right=True)\n",
+    "\n",
+    "    # Set the boundaries on the x-axis\n",
+    "    ax1.set_xlim(r[0], r[-1])\n",
+    "\n",
+    "    # We definitely want a legend!\n",
+    "    ax1.legend()\n",
+    "\n",
+    "    # Let's use a tight layout. Shun wasted space!\n",
+    "    plt.tight_layout()\n",
+    "\n",
+    "    # This is going to make a figure pop up on screen for you to view.\n",
+    "    # The script will pause until you close the figure!\n",
+    "    plt.show()\n",
+    "\n",
+    "    # Let's save the figure!\n",
+    "    fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "23: We again create a 'main' function to be run when we execute the script."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def main():\n",
+    "    \"\"\"\n",
+    "    This will run by default when the file is executed using\n",
+    "    'python file.py' in the command line.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    None\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "\n",
+    "    # Make some folders to store our output files.\n",
+    "    resdir = PWD / \"res\"\n",
+    "    fitdir = PWD / \"fit\"\n",
+    "    figdir = PWD / \"fig\"\n",
+    "    folders = [resdir, fitdir, figdir]\n",
+    "    for folder in folders:\n",
+    "        if not folder.exists():\n",
+    "            folder.mkdir()\n",
+    "\n",
+    "    # Establish the location of the data and a name for our fit.\n",
+    "    gr_path = DPATH / GR_NAME\n",
+    "    basename = FIT_ID\n",
+    "    print(basename)\n",
+    "\n",
+    "    # Establish the full path of the CIF file with the structure of interest.\n",
+    "    stru_path = DPATH / CIF_NAME\n",
+    "\n",
+    "    # 24: Call 'make_recipe' to create our fit recipe.\n",
+    "    recipe = make_recipe(str(stru_path),\n",
+    "                         str(gr_path))\n",
+    "\n",
+    "    # Tell the Fit Recipe we want to write the maximum amount of\n",
+    "    # information to the terminal during fitting.\n",
+    "    recipe.fithooks[0].verbose = 3\n",
+    "\n",
+    "    # 25: As before, we fix all parameters, create a list of tags and,\n",
+    "    # loop over them refining sequentially. In this example, we've added\n",
+    "    # 'psize' because we want to refine the nanoparticle size.\n",
+    "    recipe.fix(\"all\")\n",
+    "    tags = [\"lat\", \"scale\", \"psize\", \"adp\", \"d2\", \"all\"]\n",
+    "    for tag in tags:\n",
+    "        recipe.free(tag)\n",
+    "        least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n",
+    "\n",
+    "    # 26 Write the fitted data to a file.\n",
+    "    profile = recipe.crystal.profile\n",
+    "    profile.savetxt(fitdir / f\"{basename}.fit\")\n",
+    "\n",
+    "    # 27 Print the fit results to the terminal.\n",
+    "    res = FitResults(recipe)\n",
+    "    res.printResults()\n",
+    "\n",
+    "    # 28 Write the fit results to a file.\n",
+    "    header = \"crystal_HF.\\n\"\n",
+    "    res.saveResults(resdir / f\"{basename}.res\", header=header)\n",
+    "\n",
+    "    # 29 Write a plot of the fit to a (pdf) file.\n",
+    "    plot_results(recipe, figdir / basename)\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "This tells python to run the 'main' function we defined above."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "if __name__ == \"__main__\":\n",
+    "    main()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "End of file"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.6.4"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
new file mode 100644
index 0000000..5ff8f65
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
@@ -0,0 +1,418 @@
+"""Please see notes in Chapter 3 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from nickel.  It is the same refinement as is done using
+PDFgui in this chapter of the book, only this time using Diffpy-CMI
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config
+# 2: Give a file path to where your PDF (.gr) and
+# structure (.cif) files are located.
+# In this case it is two directories up, in a
+# folder called 'data'.
+# First we store the absolute directory of this script,
+# then two directories above this,with the directory
+# 'data' appended
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement, similar
+# to what you would name a fit tree in PDFGui.
+FIT_ID = "Fit_Ni_Bulk"
+
+# 4: Specify the names of the input PDF and CIF file.
+GR_NAME = "Ni.gr"
+CIF_NAME = "Ni.cif"
+
+# Experimental PDF Config ################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Qmax and Qmin values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF Initialize refinable variables #############
+# 6: We explicitly specify initial values lattice parameter, scale, and
+# isotropic thermal parameters, as well as a correlated
+# motion parameter, in this case delta_2.
+CUBICLAT_I = 3.52
+SCALE_I = 0.4
+UISO_I = 0.005
+DELTA2_I = 2
+
+# 7: We will give initial values for the instrumental parameters, but because
+# this is a calibrant, we will also refine these variables.
+QDAMP_I = 0.04
+QBROAD_I = 0.02
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = True
+
+
+# Functions that will carry out the refinement ##################
+# 8: We define a function 'make_recipe' to make the recipe that
+# the fit will follow.This Fit Recipe object contains the PDF data,
+# information on all the structure(s)
+# we will use to fit, and all relevant details necessary to run the fit.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the dat_path
+                and structure path provided.
+    """
+    # 9: Create a CIF file parsing object, and use it to parse out
+    # relevant info and load the structure in the CIF file. This
+    # includes the space group of the structure. We need this so we
+    # can constrain the structure parameters later on.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 10: Create a Profile object for the experimental dataset.
+    # This handles all details about the dataset.
+    # We also tell this profile the range and mesh of points in r-space.
+    # The 'PDFParser' function should parse out the appropriate Q_min and
+    # Q_max from the *.gr file, if the information is present.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 11: Create a PDF Generator object for a periodic structure model.
+    # Here we name it arbitrarily 'G1' and we give it the structure object.
+    # This Generator will later compute the model PDF for the structure
+    # object we provide it here.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.
+    # We then give the PDF Generator object we created just above
+    # to this Fit Contribution object. The Fit Contribution holds
+    # the equation used to fit the PDF.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do),
+    # run your refinement in parallel!
+    # Here we just make sure not to overload your CPUs.
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 13: Set the experimental profile, within the Fit Contribution object,
+    # to the Profile object we created earlier.
+    contribution.setProfile(profile, xname="r")
+
+    # 14: Set an equation, within the Fit Contribution, based on your PDF
+    # Generators. Here we simply have one Generator, 'G1', and a scale
+    # variable,'s1'. Using this structure is a very flexible way of adding
+    # additional Generators (ie. multiple structural phases), experimental
+    # Profiles, PDF characteristic functions (ie. shape envelopes),
+    # and more.
+    contribution.setEquation("s1*G1")
+
+    # 15: Create the Fit Recipe object that holds all the details of the fit,
+    # defined in previous lines above. We give the Fit Recipe the Fit
+    # Contribution we created earlier.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 16: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min, all part of the PDF Generator object.
+    # It's possible that the 'PDFParse' function we used above
+    # already parsed out this information, but in case it didn't, we set it
+    # explicitly again here.
+    # All parameter objects can have their value assigned using the
+    # below '.value = ' syntax.
+    recipe.crystal.G1.qdamp.value = QDAMP_I
+    recipe.crystal.G1.qbroad.value = QBROAD_I
+    recipe.crystal.G1.setQmax(QMAX)
+    recipe.crystal.G1.setQmin(QMIN)
+
+    # 17: Add a variable to the Fit Recipe object, initialize the variables
+    # with some value, and tag it with an arbitrary string. Here we add the
+    # scale parameter from the Fit Contribution. The '.addVar' method can be
+    # used to add variables to the Fit Recipe.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 18: Configure some additional fit variables pertaining to symmetry.
+    # We can use the srfit function 'constrainAsSpaceGroup' to constrain
+    # the lattice and ADP parameters according to the Fm-3m space group.
+    # First we establish the relevant parameters, then we loop through
+    # the parameters and activate and tag them. We must explicitly set the
+    # ADP parameters using 'value=' because CIF had no ADP data.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+    for par in spacegroupparams.latpars:
+        recipe.addVar(
+            par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat"
+        )
+    for par in spacegroupparams.adppars:
+        recipe.addVar(
+            par, value=UISO_I, fixed=False, name="fcc_ADP", tag="adp"
+        )
+
+    # 19: Add delta and instrumental parameters to Fit Recipe.
+    # These parameters are contained as part of the PDF Generator object
+    # and initialized with values as defined in the opening of the script.
+    # We give them unique names, and tag them with relevant strings.
+    recipe.addVar(
+        generator_crystal1.delta2, name="Ni_Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    recipe.addVar(
+        generator_crystal1.qdamp,
+        fixed=False,
+        name="Calib_Qdamp",
+        value=QDAMP_I,
+        tag="inst",
+    )
+
+    recipe.addVar(
+        generator_crystal1.qbroad,
+        fixed=False,
+        name="Calib_Qbroad",
+        value=QBROAD_I,
+        tag="inst",
+    )
+
+    # 20: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 21: We create a useful function 'plot_results' for writing a plot of the fit
+# to disk. We won't go into detail here as much of this is non-CMI specific
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 22: By Convention, this main function is where we do most of our work, and it
+# is the bit of code which will be run when we issue 'python file.py'
+# from a terminal.
+def main():
+    """This will run by default when the file is executed using 'python
+    file.py' in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / CIF_NAME
+
+    # 23: Now we call our 'make_recipe' function created above, giving
+    # strings which points to the relevant CIF file and PDF data file.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    # Passing '2' or '1' prints intermediate info, while '0' prints no info.
+    recipe.fithooks[0].verbose = 3
+
+    # 24: During the optimization, fix and free parameters sequentially as
+    # you would in PDFgui. This leads to more stability in the refinement.
+    # This can be done with 'recipe.fix' and 'recipe.free', and we can use
+    # either a single parameter name or any of the tags we assigned when
+    # creating the fit recipe. We first fix all variables. The tag 'all'
+    # incorporates every parameter. We then create a list of 'tags' which
+    # we want free sequentially. We loop over them, freeing each during a
+    # loop, and then fit using the SciPy function 'least_squares'.
+    # 'least_squares' takes as its arguments the function to be optimized,
+    # here 'recipe.residual', as well as initial values for the fitted
+    # parameters, provided by 'recipe.values'. The 'x_scale="jac"' argument
+    # is optional and provides for a bit more stability.
+    recipe.fix("all")
+    tags = ["lat", "scale", "adp", "d2", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 25: We use the 'savetxt' method of the profile to write a text file
+    # containing the measured and fitted PDF to disk.
+    # The file is named based on the basename we created earlier, and
+    # written to the 'fitdir' directory.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 26: We use the 'FitResults' method to parse out the results from
+    # the optimized Fit Recipe, and 'printResults' to print them
+    # to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 27: We use the 'saveResults' method of 'FitResults' to write a text file
+    # containing the fitted parameters and fit quality indices to disk.
+    # The file is named based on the basename we created earlier, and
+    # written to the 'resdir' directory.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 28: We use the 'plot_results' method we created earlier to write a pdf
+    # file containing the measured and fitted PDF with residual to disk.
+    # The file is named based on the 'basename' we created earlier, and
+    # written to the 'figdir' directory.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb
new file mode 100644
index 0000000..79e0c4c
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb
@@ -0,0 +1,1117 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "0",
+   "metadata": {},
+   "source": [
+    "# Jupyter notebook solution for Chp. 3\n",
+    "\n",
+    "This notebook contains a second solution to the problem that makes use of helper functions. It shows how helper functions can be defined then used to speed up the creation of scripts. It also gives a template using the Jupyter Notebook format. \n",
+    "\n",
+    "## Running the notebook\n",
+    "Make sure you have your virtual environment with diffpy activated. You will have to manually add a kernel for this virtual environment. You can install ipykernel which provides the IPython kernel for Jupyter:"
+   ]
+  },
+  {
+   "cell_type": "raw",
+   "id": "1",
+   "metadata": {},
+   "source": [
+    "conda activate <my_environment_name>\n",
+    "pip install --user ipykernel\n",
+    "python -m ipykernel install --user --name=<my_environment_name>"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "2",
+   "metadata": {},
+   "source": [
+    "You will now be able to select the new kernel and run the notebook. "
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3",
+   "metadata": {},
+   "source": [
+    "## Import the relevant packages"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from scipy.optimize import least_squares\n",
+    "import typing\n",
+    "\n",
+    "from diffpy.utils.parsers.loaddata import loadData\n",
+    "from diffpy.srfit.fitbase import FitRecipe, FitContribution, Profile, FitResults\n",
+    "from diffpy.srfit.pdf import PDFGenerator, PDFParser\n",
+    "from diffpy.srfit.fitbase.parameterset import ParameterSet\n",
+    "from pyobjcryst import loadCrystal\n",
+    "from pyobjcryst.crystal import Crystal\n",
+    "\n",
+    "#We import the form factors. We will use this to fit the Pt nanoparticles as spherical particles.\n",
+    "import diffpy.srfit.pdf.characteristicfunctions\n",
+    "F = diffpy.srfit.pdf.characteristicfunctions"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "5",
+   "metadata": {},
+   "source": [
+    "## Define helper functions\n",
+    "\n",
+    "\"Songsheng's helper functions are used, in the tutorial it is mentioned that the helper functions would be published soon - How should these be cited/referenced currently?\"\\\n",
+    "\"Where can the original code be found? We should write this\"\n",
+    "\n",
+    "\n",
+    "Normally these helper functions will not need to be modified and you can use them as is, but to solve some of the specific problems in the PDFttp book we will make small changes and additions to the recipe functions. The changes we have made will be highlighted in the code. \n",
+    "\n",
+    "\n",
+    "### Create Recipe\n",
+    "\n",
+    "Here a helper function is defined that creates a FitContribution and FitRecipe, taking the data and structure files as input. \\\n",
+    "Because we want to refine the calibrant and determine instrumental parameters, qdamp and qbroad are added as parameters to our recipe under _add_params_in_pg."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "6",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def _create_recipe(\n",
+    "        equation: str,\n",
+    "        crystals: typing.Dict[str, Crystal],\n",
+    "        functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n",
+    "        profile: Profile,\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> FitRecipe:\n",
+    "    \"\"\"Create the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    equation :\n",
+    "        The equation of G(r).\n",
+    "    crystals :\n",
+    "        A mapping from the name of variable in the equation to the crystal structure for PDF calculation.\n",
+    "    functions :\n",
+    "        A mapping from the name of variable in the equation to the python function for PDF calculation.\n",
+    "        The first argument of the function is the array of r, the other arguments are the parameters.\n",
+    "    profile :\n",
+    "        The data profile that contains both the metadata and the data.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    A FitRecipe object.\n",
+    "    \"\"\"\n",
+    "    fr = FitRecipe()\n",
+    "    fc = FitContribution(fc_name)\n",
+    "    for name, crystal in crystals.items():\n",
+    "        pg = PDFGenerator(name)\n",
+    "        pg.setStructure(crystal, periodic=True)\n",
+    "        fc.addProfileGenerator(pg)\n",
+    "    for name, (f, argnames) in functions.items():\n",
+    "        fc.registerFunction(f, name=name, argnames=argnames)\n",
+    "    fc.setEquation(equation)\n",
+    "    fc.setProfile(profile, xname=\"r\", yname=\"G\", dyname=\"dG\")\n",
+    "    fr.addContribution(fc)\n",
+    "    return fr\n",
+    "\n",
+    "\n",
+    "def _get_tags(phase: str, param: str) -> typing.List[str]:\n",
+    "    \"\"\"Get the tag names.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    phase\n",
+    "    param\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    return [param, phase, \"{}_{}\".format(phase, param)]\n",
+    "\n",
+    "\n",
+    "def _get_name(*args: str) -> str:\n",
+    "    \"\"\"Get the name of the variable.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    args\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    return \"_\".join(args)\n",
+    "\n",
+    "\n",
+    "def _rename_par(name: str, atoms: list) -> str:\n",
+    "    \"\"\"Rename of the name of a parameter by replacing the index of the atom in the name by the label of\n",
+    "    the atom and revert the order of coordinates and atom name.\n",
+    "\n",
+    "    Used for the space group constrained parameters. For example, \"x_0\" where atom index 0 is Ni will become\n",
+    "    \"Ni0_x\" after renamed. If the name can not renamed, return the original name.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    name\n",
+    "    atoms\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    parts = name.split(\"_\")\n",
+    "    np = len(parts)\n",
+    "    na = len(atoms)\n",
+    "    if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:\n",
+    "        parts[1] = atoms[int(parts[1])].name\n",
+    "        parts = parts[::-1]\n",
+    "    return \"_\".join(parts)\n",
+    "\n",
+    "\n",
+    "def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:\n",
+    "    \"\"\"Add parameters in the PDFGenerator.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe\n",
+    "    pg\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    name: str = pg.name\n",
+    "    recipe.addVar(\n",
+    "        pg.scale,\n",
+    "        name=_get_name(name, \"scale\"),\n",
+    "        value=SCALE_I,\n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"scale\")\n",
+    "    ).boundRange(0.)\n",
+    "    recipe.addVar(   #Here we add Qdamp as a variable\n",
+    "        pg.qdamp,\n",
+    "        name=_get_name(name, \"qdamp\"), \n",
+    "        value=QDAMP_I, \n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"qdamp\")\n",
+    "    ).boundRange(0.)\n",
+    "    recipe.addVar(   #Here we add Qbroad as a variable\n",
+    "        pg.qbroad,\n",
+    "        name=_get_name(name, \"qbroad\"), \n",
+    "        value=QBROAD_I, \n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"qbroad\")\n",
+    "    ).boundRange(0.)    \n",
+    "    recipe.addVar(\n",
+    "        pg.delta2,\n",
+    "        name=_get_name(name, \"delta2\"),\n",
+    "        value=DELTA2_I,\n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"delta2\")\n",
+    "    ).boundRange(0.)\n",
+    "    latpars = pg.phase.sgpars.latpars\n",
+    "    for par in latpars:\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            name=_get_name(name, par.name),\n",
+    "            fixed=True,\n",
+    "            tags=_get_tags(name, \"lat\")\n",
+    "        ).boundRange(0.)\n",
+    "    atoms: typing.List[ParameterSet] = pg.phase.getScatterers()\n",
+    "    for atom in atoms:\n",
+    "        par = atom.Biso\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            name=_get_name(name, atom.name, \"Biso\"),\n",
+    "            value=BISO_I,\n",
+    "            fixed=True,\n",
+    "            tags=_get_tags(name, \"adp\")\n",
+    "        ).boundRange(0.)\n",
+    "    xyzpars = pg.phase.sgpars.xyzpars\n",
+    "    for par in xyzpars:\n",
+    "        par_name = _rename_par(par.name, atoms)\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            name=_get_name(name, par_name),\n",
+    "            fixed=True,\n",
+    "            tags=_get_tags(name, \"xyz\")\n",
+    "        )\n",
+    "    return\n",
+    "\n",
+    "\n",
+    "def _add_params_in_fc(\n",
+    "        recipe: FitRecipe,\n",
+    "        fc: FitContribution,\n",
+    "        names: typing.List[str],\n",
+    "        tags: typing.List[str]\n",
+    ") -> None:\n",
+    "    \"\"\"Add parameters in the FitContribution.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe\n",
+    "    fc\n",
+    "    names\n",
+    "    tags\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    for name in names:\n",
+    "        par = getattr(fc, name)\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            value=100.,\n",
+    "            fixed=True,\n",
+    "            tags=tags\n",
+    "        )\n",
+    "    return\n",
+    "\n",
+    "\n",
+    "def _initialize_recipe(\n",
+    "        recipe: FitRecipe,\n",
+    "        functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n",
+    "        crystals: typing.Dict[str, Crystal],\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> None:\n",
+    "    \"\"\"Initialize the FitRecipe object with variables.\n",
+    "\n",
+    "    The parameters are the scale of the PDF, the delta2 parameter in the correction of correlated motions,\n",
+    "    the atomic displacement parameters (ADPs) of the symmetric unique atoms, the x, y, z positions of the\n",
+    "    symmetric unique atoms under the constraint of the symmetry and the parameters in the functions registered\n",
+    "    in the FitContribution.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe\n",
+    "    functions\n",
+    "    crystals\n",
+    "    fc_name\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    fc: FitContribution = getattr(recipe, fc_name)\n",
+    "    for name, (_, argnames) in functions.items():\n",
+    "        _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])\n",
+    "    for name in crystals.keys():\n",
+    "        pg: PDFGenerator = getattr(fc, name)\n",
+    "        _add_params_in_pg(recipe, pg)\n",
+    "    recipe.clearFitHooks()\n",
+    "    return\n",
+    "\n",
+    "\n",
+    "def create_recipe_from_files(\n",
+    "        equation: str,\n",
+    "        cif_files: typing.Dict[str, str],\n",
+    "        functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n",
+    "        data_file: typing.Dict[str, str],\n",
+    "        meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> FitRecipe:\n",
+    "    \"\"\"Create the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    equation :\n",
+    "        The equation of G(r).\n",
+    "    cif_files :\n",
+    "        A mapping from the name of variable in the equation to cif files of the crystal structure for PDF\n",
+    "        calculation.\n",
+    "    functions :\n",
+    "        A mapping from the name of variable in the equation to the python function for PDF calculation.\n",
+    "        The first argument of the function is the array of r, the other arguments are the parameters.\n",
+    "    data_file :\n",
+    "        The data file that be loaded into the data profile that contains both the metadata and the data.\n",
+    "    meta_data :\n",
+    "        Additional metadata to add into the data profile.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    A FitRecipe object.\n",
+    "    \"\"\"\n",
+    "    if meta_data is None:\n",
+    "        meta_data = {}\n",
+    "    crystals = {n: loadCrystal(f) for n, f in cif_files.items()}\n",
+    "    pp = PDFParser()\n",
+    "    pp.parseFile(data_file)\n",
+    "    profile = Profile()\n",
+    "    profile.loadParsedData(pp)\n",
+    "    profile.meta.update(meta_data)\n",
+    "    recipe = _create_recipe(equation, crystals, functions, profile, fc_name=fc_name)\n",
+    "    _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)\n",
+    "    return recipe"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "7",
+   "metadata": {},
+   "source": [
+    "### Define Optimize function\n",
+    "\n",
+    "Here, the parameters in the FitRecipe are optimized with a least square regression. This helper function is not modified and you do not need to go through it."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def optimize_params(\n",
+    "        recipe: FitRecipe,\n",
+    "        steps: typing.List[typing.List[str]],\n",
+    "        rmin: float = None,\n",
+    "        rmax: float = None,\n",
+    "        rstep: float = None,\n",
+    "        print_step: bool = True,\n",
+    "        fc_name: str = \"PDF\",\n",
+    "        **kwargs\n",
+    ") -> None:\n",
+    "    \"\"\"Optimize the parameters in the FitRecipe object using least square regression.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :\n",
+    "        The FitRecipe object.\n",
+    "    steps :\n",
+    "        A list of lists of parameter names in the recipe. They will be free and refined one batch after another.\n",
+    "        Usually, the scale, lattice should be refined before the APD and XYZ.\n",
+    "    rmin :\n",
+    "        The minimum r in the range for refinement. If None, use the minimum r in the data.\n",
+    "    rmax :\n",
+    "        The maximum r in the range for refinement. If None, use the maximum r in the data.\n",
+    "    rstep :\n",
+    "        The step of r in the range for refinement. If None, use the step of r in the data.\n",
+    "    print_step :\n",
+    "        If True, print out the refinement step. Default True.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "    kwargs :\n",
+    "        The kwargs for the `scipy.optimize.least_square`.\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    None.\n",
+    "    \"\"\"\n",
+    "    n = len(steps)\n",
+    "    fc: FitContribution = getattr(recipe, fc_name)\n",
+    "    p: Profile = fc.profile\n",
+    "    p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)\n",
+    "    for step in steps:\n",
+    "        recipe.fix(*step)\n",
+    "    for i, step in enumerate(steps):\n",
+    "        recipe.free(*step)\n",
+    "        if print_step:\n",
+    "            print(\n",
+    "                \"Step {} / {}: refine {}\".format(\n",
+    "                    i + 1, n, \", \".join(recipe.getNames())\n",
+    "                ),\n",
+    "                end=\"\\r\"\n",
+    "            )\n",
+    "        least_squares(recipe.residual, recipe.getValues(), bounds=recipe.getBounds2(), **kwargs)\n",
+    "    return\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "9",
+   "metadata": {},
+   "source": [
+    "### Define visualize fits\n",
+    "This function will plot the data, the fit, and the difference curve. This is realized using the matplotlib.pyplot package. As this helper function is not modified, you do not need to go through it."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "10",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def visualize_fits(recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = \"PDF\") -> None:\n",
+    "    \"\"\"Visualize the fits in the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :\n",
+    "        The FitRecipe object.\n",
+    "    xlim :\n",
+    "        The boundary of the x to show in the plot.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    None.\n",
+    "    \"\"\"\n",
+    "    # get data\n",
+    "    fc = getattr(recipe, fc_name)\n",
+    "    r = fc.profile.x\n",
+    "    g = fc.profile.y\n",
+    "    gcalc = fc.profile.ycalc\n",
+    "    if xlim is not None:\n",
+    "        sel = np.logical_and(r >= xlim[0], r <= xlim[1])\n",
+    "        r = r[sel]\n",
+    "        g = g[sel]\n",
+    "        gcalc = gcalc[sel]\n",
+    "    gdiff = g - gcalc\n",
+    "    diffzero = -0.8 * np.max(g) * np.ones_like(g)\n",
+    "    # plot figure\n",
+    "    _, ax = plt.subplots()\n",
+    "    ax.plot(r, g, 'bo', label=\"G(r) Data\")\n",
+    "    ax.plot(r, gcalc, 'r-', label=\"G(r) Fit\")\n",
+    "    ax.plot(r, gdiff + diffzero, 'g-', label=\"G(r) Diff\")\n",
+    "    ax.plot(r, diffzero, 'k-')\n",
+    "    ax.set_xlabel(r\"$r (\\AA)$\")\n",
+    "    ax.set_ylabel(r\"$G (\\AA^{-2})$\")\n",
+    "    ax.legend(loc=1)\n",
+    "    plt.show()\n",
+    "    return"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "11",
+   "metadata": {},
+   "source": [
+    "### Save results in files\n",
+    "This helper function will save optimized FitRecipe to a specified path. This function is not modified and you do not need to go through it."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "12",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def save_results(\n",
+    "        recipe: FitRecipe,\n",
+    "        directory: str,\n",
+    "        file_stem: str,\n",
+    "        pg_names: typing.List[str] = None,\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> None:\n",
+    "    \"\"\"Save the parameters, fits and structures in the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :\n",
+    "        The FitRecipe object.\n",
+    "    directory :\n",
+    "        The directory to output the files.\n",
+    "    file_stem :\n",
+    "        The stem of the filename.\n",
+    "    pg_names :\n",
+    "        The name of the PDFGenerators (it will also be the name of the structures) to save. If None, not to save.\n",
+    "    fc_name\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "    Returns\n",
+    "    -------\n",
+    "    None.\n",
+    "    \"\"\"\n",
+    "    d_path = Path(directory)\n",
+    "    d_path.mkdir(parents=True, exist_ok=True)\n",
+    "    f_path = d_path.joinpath(file_stem)\n",
+    "    fr = FitResults(recipe)\n",
+    "    fr.saveResults(str(f_path.with_suffix(\".res\")))\n",
+    "    fc: FitContribution = getattr(recipe, fc_name)\n",
+    "    profile: Profile = fc.profile\n",
+    "    profile.savetxt(str(f_path.with_suffix(\".fgr\")))\n",
+    "    if pg_names is not None:\n",
+    "        for pg_name in pg_names:\n",
+    "            pg: PDFGenerator = getattr(fc, pg_name)\n",
+    "            stru: Crystal = pg.stru\n",
+    "            cif_path = f_path.with_name(\n",
+    "                \"{}_{}\".format(f_path.stem, pg_name)\n",
+    "            ).with_suffix(\".cif\")\n",
+    "            with cif_path.open(\"w\") as f:\n",
+    "                stru.CIFOutput(f)\n",
+    "    return"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "13",
+   "metadata": {},
+   "source": [
+    "## Determine Q$_{damp}$ and Q$_{broad}$ from Ni standard\n",
+    "### Import data\n",
+    "We specify the path for our data files. If your directory structure follows the one from the pdfttp_data, this will be two directories up in a folder called data. The PDF file will have the .gr extension while the structure file will have a .cif extension. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "14",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "DPATH = '../../data/'\n",
+    "\n",
+    "GR_FILE = DPATH + 'Ni.gr'\n",
+    "CIF_FILE = DPATH + 'Ni.cif'"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "15",
+   "metadata": {},
+   "source": [
+    "### Initial values\n",
+    "\n",
+    "We define initial guess values to use in our recipe."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "16",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "SCALE_I = 0.4\n",
+    "BISO_I = 0.02\n",
+    "DELTA2_I = 2\n",
+    "QDAMP_I = 0.04\n",
+    "QBROAD_I = 0.02"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "17",
+   "metadata": {},
+   "source": [
+    "### Fit Ni - short range\n",
+    "We create our recipe, which is easily done with the helper function we defined. The function needs a model, the structure files, functions used in the model if any, and the data file.\\\n",
+    "Here, our model is \"Ni\", which is the crystal structure we imported above. For the Ni calibrant we have no additional functions, and we just need to input the PDF data file to finish our recipe.\\\n",
+    "When our recipe is made, we can show its parameters by typing recipe.show(). "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "18",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"Ni\",\n",
+    "    cif_files={\"Ni\": CIF_FILE},\n",
+    "    functions={},\n",
+    "    data_file=GR_FILE,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "19",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "20",
+   "metadata": {},
+   "source": [
+    "We optimize our recipe with the optimize_params helper function. This is done in two steps, first the scale and lattice parameters are refined, next the ADPs, Qdamp, and delta2. We will first do the optimization in the local r-range, i.e. from 1.5 Å to 20 Å."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "21",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Ni_scale\", \"Ni_lat\"], \n",
+    "        [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n",
+    "    ],\n",
+    "    rmin=1.5,\n",
+    "    rmax=20.0,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "22",
+   "metadata": {},
+   "source": [
+    "We can look at our fits by using the visualize_fits helper functions. This will plot our refinement. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "23",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "24",
+   "metadata": {},
+   "source": [
+    "Finally, when we are satisfied with the fit, we can save the results from our refined recipe with the save_results helper function. We will save this in a folder Results/Ni and name our fit \"Ni_short_r\". This function will save a .fgr, .res, and .cif file."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "25",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Ni\", \"Ni_short_r\", [\"Ni\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "26",
+   "metadata": {},
+   "source": [
+    "We can open the .res file, which contain the residuals of the fit and the optimized parameters. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "27",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cat \"./Results/Ni/Ni_short_r.res\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "28",
+   "metadata": {},
+   "source": [
+    "### Fit Ni - full range\n",
+    "When we have a good fit for our data in a small range, we can increase the fit to the whole range. We will use the initializeRecipe function from diffpy to load the refined parameter values from the short range fit. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "29",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"Ni\",\n",
+    "    cif_files={\"Ni\": CIF_FILE},\n",
+    "    functions={},\n",
+    "    data_file=GR_FILE,\n",
+    ")\n",
+    "\n",
+    "from diffpy.srfit.fitbase.fitresults import initializeRecipe\n",
+    "\n",
+    "initializeRecipe(recipe, \"./Results/Ni/Ni_short_r.res\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "30",
+   "metadata": {},
+   "source": [
+    "We do the optimization as above, but now we include the Q$_{broad}$ parameter."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "31",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Ni_scale\", \"Ni_lat\"], \n",
+    "        [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"],\n",
+    "        ['Ni_qbroad']\n",
+    "    ],\n",
+    "    rmin=1.6,\n",
+    "    rmax=50.0,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "32",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "33",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Ni\", \"Ni_full_r\", [\"Ni\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "34",
+   "metadata": {},
+   "source": [
+    "We want to save the refined values of the instrumental parameters, 'qdamp' and 'qbroad' so we can use them in our Pt fit."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "35",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "for index,name in enumerate(recipe.names):\n",
+    "    if 'qdamp' in name:\n",
+    "        QDAMP_Ni = recipe.values[index]\n",
+    "    if 'qbroad' in name:\n",
+    "        QBROAD_Ni = recipe.values[index]\n",
+    "\n",
+    "print(f\" From the refinement of the Ni calibrant qdamp = {QDAMP_Ni:.4f}, and qbroad = {QBROAD_Ni:.4f}\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "36",
+   "metadata": {},
+   "source": [
+    "## Pt NPs\n",
+    "\n",
+    "We import the data and structure files."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "37",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "GR_FILE_Pt = DPATH + 'Pt-nanoparticles.gr'\n",
+    "CIF_FILE_Pt = DPATH + 'Pt.cif'"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "38",
+   "metadata": {},
+   "source": [
+    "We create our recipe. Because we now have nanoparticles, the model will be the crystal structure of Pt multiplied with a spherical characteristic function that will damp the PDF. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "39",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"sphere * Pt\",\n",
+    "    cif_files={\"Pt\": CIF_FILE_Pt},\n",
+    "    functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n",
+    "    data_file=GR_FILE_Pt,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "40",
+   "metadata": {},
+   "source": [
+    "We define the values of QDAMP and QBROAD to the refined ones from the Ni calibrant. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "41",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe.Pt_qdamp.setValue(QDAMP_Ni)\n",
+    "recipe.Pt_qbroad.setValue(QBROAD_Ni)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "42",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "43",
+   "metadata": {},
+   "source": [
+    "We perform the refinement by optimizing as for Ni, but now we will also refine the new parameter \"Pt_size\", the size of the nanoparticles."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "44",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Pt_scale\", \"Pt_lat\"], \n",
+    "        [\"Pt_adp\", \"Pt_delta2\"], \n",
+    "        [\"Pt_size\"]\n",
+    "    ],\n",
+    "    rmin=1.6,\n",
+    "    rmax=20.0,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "45",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "46",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Pt\", \"Pt_short_r\", [\"Pt\"])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "47",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cat \"./Results/Pt/Pt_short_r.res\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "48",
+   "metadata": {},
+   "source": [
+    "### Pt Full range fit\n",
+    "We extend the fitting range and repeat the procedure of creating our recipe, optimizing, visualizing and saving the results."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "49",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"sphere * Pt\",\n",
+    "    cif_files={\"Pt\": CIF_FILE_Pt},\n",
+    "    functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n",
+    "    data_file=GR_FILE_Pt\n",
+    ")\n",
+    "\n",
+    "\n",
+    "initializeRecipe(recipe, \"./Results/Pt/Pt_short_r.res\")\n",
+    "\n",
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Pt_scale\", \"Pt_lat\"], \n",
+    "        [\"Pt_adp\", \"Pt_delta2\"], \n",
+    "        [\"Pt_size\"]\n",
+    "    ],\n",
+    "    rmin=1.6,\n",
+    "    rmax=50,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "50",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "51",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Pt\", \"Pt_full_r\", [\"Pt\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "52",
+   "metadata": {},
+   "source": [
+    "We print the results of the fitting:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "53",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cat \"./Results/Pt/Pt_full_r.res\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "54",
+   "metadata": {},
+   "source": [
+    "# Import the helper functions from python module\n",
+    "\n",
+    "Instead of having to copy the helper functions into our jupyter notebook as we did in the beginning, we can load them in from a python module and just call them when we need. We have saved all the helper functions in the python module \"helper_functions.py\", located in the same folder as this notebook. This module is imported."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "55",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import helper_functions"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "56",
+   "metadata": {},
+   "source": [
+    "To run any of the helper functions we have to write \"helper_functions.\" in front of the function we want to import. This makes it possible to run all the same functions as before, e.g. the create_recipe_from_files, the optimize_params, and the visualize_fits."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "57",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = helper_functions.create_recipe_from_files(\n",
+    "    \"Ni\",\n",
+    "    cif_files={\"Ni\": CIF_FILE},\n",
+    "    functions={},\n",
+    "    data_file=GR_FILE,\n",
+    ")\n",
+    "\n",
+    "helper_functions.optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Ni_scale\", \"Ni_lat\"], \n",
+    "        [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n",
+    "    ],\n",
+    "    rmin=1.5,\n",
+    "    rmax=20.0,\n",
+    "    ftol=1e-4\n",
+    ")\n",
+    "\n",
+    "helper_functions.visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "58",
+   "metadata": {},
+   "source": [
+    "If you need to make changes to one of the helper functions it has to be copied into the notebook, but for the helper functions that are not modified, importing them this way saves lines in the code and make it cleaner."
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "py37",
+   "language": "python",
+   "name": "py37"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
new file mode 100644
index 0000000..35f164d
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
@@ -0,0 +1,373 @@
+"""Please see notes in Chapter 3 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from nanocrystalline platinum.  It is the same refinement
+as is done using PDFgui in this chapter of the book, only this time
+using Diffpy-CMI. It is required that "fitBulkNi.py" be run prior to
+running this example!
+"""
+
+import re
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.pdf.characteristicfunctions import sphericalCF
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config ##############################
+# 2: Give a file path to where your PDF (.gr) and structure (.cif) files
+# are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID = "Fit_Pt_NP"
+
+# 4: Specify the names of the input PDF and CIF files.
+GR_NAME = "Pt-nanoparticles.gr"
+CIF_NAME = "Pt.cif"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 6: We explicitly specify the lattice parameters, scale,
+# isotropic thermal parameters, and a correlated motion parameter.
+CUBICLAT_I = 3.9
+SCALE_I = 0.6
+UISO_I = 0.01
+DELTA2_I = 4
+
+# 7: For the nanoparticle (NP) case, also provide an initial guess
+# for the average crystallite size, in Angstrom.
+PSIZE_I = 40
+
+# 8: First, let's read the fit results from the Ni fit.
+# We parse out the refined values of Q_damp and Q_broad,
+# instrumental parameters which will be fixed in this fit.
+# This is a bit of python input/output and regular expression
+# parsing, which we won't cover here.
+RESDIR = PWD / "res"
+NIBASENAME = "Fit_Ni_Bulk"
+
+RES_FILE = RESDIR / f"{NIBASENAME}.res"
+
+if RES_FILE.exists():
+    with open(RES_FILE, "r") as file:
+        for line in file:
+            if line.split(" ")[0] == "Calib_Qbroad":
+                QBROAD_I = float(re.split(" +", line)[1])
+            elif line.split(" ")[0] == "Calib_Qdamp":
+                QDAMP_I = float(re.split(" +", line)[1])
+else:
+    print("Ni example does not appear to be run\n")
+    print("The Ni example refines instrument parameters\n")
+    print("The instrument parameters are necessary to run this fit\n")
+    print("Please run the Ni example first\n")
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 9: We define a function 'make_recipe' to make the recipe that
+# the fit will follow.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 10: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 11: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 12: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 13: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run your
+    # refinement in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+            ncpu = int(np.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+
+    # 14: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 15: Set an equation, based on your PDF generators. Here we add an extra
+    # layer of complexity, incorporating 'f' into our equation. This new term
+    # incorporates the effect of finite crystallite size damping on our PDF
+    # model. In this case we use a function which models a
+    # spherical NP 'sphericalCF'.
+    contribution.registerFunction(sphericalCF, name="f")
+    contribution.setEquation("s1*G1*f")
+
+    # 16: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP_I
+    generator_crystal1.qbroad.value = QBROAD_I
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 18: Add, initialize, and tag variables in the Fit Recipe object.
+    # In this case we also add 'psize', which is the NP size.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+    recipe.addVar(contribution.psize, PSIZE_I, tag="psize")
+
+    # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain
+    # the lattice and ADP parameters according to the Fm-3m space group.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+    for par in spacegroupparams.latpars:
+        recipe.addVar(
+            par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat"
+        )
+    for par in spacegroupparams.adppars:
+        recipe.addVar(
+            par, value=UISO_I, fixed=False, name="fcc_Uiso", tag="adp"
+        )
+
+    # 20: Add delta, but not instrumental parameters to Fit Recipe.
+    # The instrumental parameters will remain fixed at values obtained from
+    # the Ni calibrant in our previous example. As we have not added them
+    # through recipe.addVar, they cannot be refined.
+    recipe.addVar(
+        generator_crystal1.delta2, name="Pt_Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    # 21: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 22 We create a useful function 'plot_results' for writing a plot of the fit
+# to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create.
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 23: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using 'python
+    file.py' in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / CIF_NAME
+
+    # 24: Call 'make_recipe' to create our fit recipe.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    # 25: As before, we fix all parameters, create a list of tags and,
+    # loop over them refining sequentially. In this example, we've added
+    # 'psize' because we want to refine the nanoparticle size.
+    recipe.fix("all")
+
+    tags = ["lat", "scale", "psize", "adp", "d2", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 26 Write the fitted data to a file.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 27 Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 28 Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 29 Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py
new file mode 100644
index 0000000..ea2759d
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py
@@ -0,0 +1,456 @@
+import typing
+from pathlib import Path
+
+import matplotlib.pyplot as plt
+import numpy as np
+from pyobjcryst import loadCrystal
+from pyobjcryst.crystal import Crystal
+from scipy.optimize import least_squares
+
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.fitbase.parameterset import ParameterSet
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+
+
+# Recipe functions
+def _create_recipe(
+    equation: str,
+    crystals: typing.Dict[str, Crystal],
+    functions: typing.Dict[
+        str, typing.Tuple[typing.Callable, typing.List[str]]
+    ],
+    profile: Profile,
+    fc_name: str = "PDF",
+) -> FitRecipe:
+    """Create the FitRecipe object.
+
+    Parameters
+    ----------
+    equation :
+        The equation of G(r).
+    crystals :
+        A mapping from the name of variable in the equation to the crystal
+        structure for PDF calculation.
+    functions :
+        A mapping from the name of variable in the equation to the python
+        function for PDF calculation. The first argument of the function
+        is the array of r, the other arguments are the parameters.
+    profile :
+        The data profile that contains both the metadata and the data.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+
+    Returns
+    -------
+    A FitRecipe object.
+    """
+    fr = FitRecipe()
+    fc = FitContribution(fc_name)
+    for name, crystal in crystals.items():
+        pg = PDFGenerator(name)
+        pg.setStructure(crystal, periodic=True)
+        fc.addProfileGenerator(pg)
+    for name, (f, argnames) in functions.items():
+        fc.registerFunction(f, name=name, argnames=argnames)
+    fc.setEquation(equation)
+    fc.setProfile(profile, xname="r", yname="G", dyname="dG")
+    fr.addContribution(fc)
+    return fr
+
+
+def _get_tags(phase: str, param: str) -> typing.List[str]:
+    """Get the tag names.
+
+    Parameters
+    ----------
+    phase
+    param
+
+    Returns
+    -------
+    """
+    return [param, phase, "{}_{}".format(phase, param)]
+
+
+def _get_name(*args: str) -> str:
+    """Get the name of the variable.
+
+    Parameters
+    ----------
+    args
+
+    Returns
+    -------
+    """
+    return "_".join(args)
+
+
+def _rename_par(name: str, atoms: list) -> str:
+    """Rename of the name of a parameter by replacing the index of the
+    atom in the name by the label of the atom and revert the order of
+    coordinates and atom name.
+
+    Used for the space group constrained parameters. For example, "x_0"
+    where atom index 0 is Ni will become "Ni0_x" after renamed.
+    If the name can not renamed, return the original name.
+
+    Parameters
+    ----------
+    name
+    atoms
+
+    Returns
+    -------
+    """
+    parts = name.split("_")
+    np = len(parts)
+    na = len(atoms)
+    if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:
+        parts[1] = atoms[int(parts[1])].name
+        parts = parts[::-1]
+    return "_".join(parts)
+
+
+def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:
+    """Add parameters in the PDFGenerator.
+
+    Parameters
+    ----------
+    recipe
+    pg
+
+    Returns
+    -------
+    """
+    name: str = pg.name
+    recipe.addVar(
+        pg.scale,
+        name=_get_name(name, "scale"),
+        value=0.4,
+        fixed=True,
+        tags=_get_tags(name, "scale"),
+    ).boundRange(0.0)
+    recipe.addVar(  # Here we add Qdamp as a variable
+        pg.qdamp,
+        name=_get_name(name, "qdamp"),
+        value=0.04,
+        fixed=True,
+        tags=_get_tags(name, "qdamp"),
+    ).boundRange(0.0)
+    recipe.addVar(  # Here we add Qbroad as a variable
+        pg.qbroad,
+        name=_get_name(name, "qbroad"),
+        value=0.02,
+        fixed=True,
+        tags=_get_tags(name, "qbroad"),
+    ).boundRange(0.0)
+    recipe.addVar(
+        pg.delta2,
+        name=_get_name(name, "delta2"),
+        value=2,
+        fixed=True,
+        tags=_get_tags(name, "delta2"),
+    ).boundRange(0.0)
+    latpars = pg.phase.sgpars.latpars
+    for par in latpars:
+        recipe.addVar(
+            par,
+            name=_get_name(name, par.name),
+            fixed=True,
+            tags=_get_tags(name, "lat"),
+        ).boundRange(0.0)
+    atoms: typing.List[ParameterSet] = pg.phase.getScatterers()
+    for atom in atoms:
+        par = atom.Biso
+        recipe.addVar(
+            par,
+            name=_get_name(name, atom.name, "Biso"),
+            value=0.02,
+            fixed=True,
+            tags=_get_tags(name, "adp"),
+        ).boundRange(0.0)
+    xyzpars = pg.phase.sgpars.xyzpars
+    for par in xyzpars:
+        par_name = _rename_par(par.name, atoms)
+        recipe.addVar(
+            par,
+            name=_get_name(name, par_name),
+            fixed=True,
+            tags=_get_tags(name, "xyz"),
+        )
+    return
+
+
+def _add_params_in_fc(
+    recipe: FitRecipe,
+    fc: FitContribution,
+    names: typing.List[str],
+    tags: typing.List[str],
+) -> None:
+    """Add parameters in the FitContribution.
+
+    Parameters
+    ----------
+    recipe
+    fc
+    names
+    tags
+
+    Returns
+    -------
+    """
+    for name in names:
+        par = getattr(fc, name)
+        recipe.addVar(par, value=100.0, fixed=True, tags=tags)
+    return
+
+
+def _initialize_recipe(
+    recipe: FitRecipe,
+    functions: typing.Dict[
+        str, typing.Tuple[typing.Callable, typing.List[str]]
+    ],
+    crystals: typing.Dict[str, Crystal],
+    fc_name: str = "PDF",
+) -> None:
+    """Initialize the FitRecipe object with variables.
+
+    The parameters are the scale of the PDF, the delta2 parameter in the
+    correction of correlated motions, the atomic displacement parameters (ADPs)
+    of the symmetric unique atoms, the x, y, z positions of the symmetric
+    unique atoms under the constraint of the symmetry and the parameters
+    in the functions registered in the FitContribution.
+
+    Parameters
+    ----------
+    recipe
+    functions
+    crystals
+    fc_name
+
+    Returns
+    -------
+    """
+    fc: FitContribution = getattr(recipe, fc_name)
+    for name, (_, argnames) in functions.items():
+        _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])
+    for name in crystals.keys():
+        pg: PDFGenerator = getattr(fc, name)
+        _add_params_in_pg(recipe, pg)
+    recipe.clearFitHooks()
+    return
+
+
+def create_recipe_from_files(
+    equation: str,
+    cif_files: typing.Dict[str, str],
+    functions: typing.Dict[
+        str, typing.Tuple[typing.Callable, typing.List[str]]
+    ],
+    data_file: typing.Dict[str, str],
+    meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,
+    fc_name: str = "PDF",
+) -> FitRecipe:
+    """Create the FitRecipe object.
+
+    Parameters
+    ----------
+    equation :
+        The equation of G(r).
+    cif_files :
+        A mapping from the name of variable in the equation to cif files of the
+        crystal structure for PDF calculation.
+    functions :
+        A mapping from the name of variable in the equation to the python
+        function for PDF calculation. The first argument of the function is the
+        array of r, the other arguments are the parameters.
+    data_file :
+        The data file that be loaded into the data profile that contains both
+        the metadata and the data.
+    meta_data :
+        Additional metadata to add into the data profile.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+
+    Returns
+    -------
+    A FitRecipe object.
+    """
+    if meta_data is None:
+        meta_data = {}
+    crystals = {n: loadCrystal(f) for n, f in cif_files.items()}
+    pp = PDFParser()
+    pp.parseFile(data_file)
+    profile = Profile()
+    profile.loadParsedData(pp)
+    profile.meta.update(meta_data)
+    recipe = _create_recipe(
+        equation, crystals, functions, profile, fc_name=fc_name
+    )
+    _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)
+    return recipe
+
+
+# Optimize
+
+
+def optimize_params(
+    recipe: FitRecipe,
+    steps: typing.List[typing.List[str]],
+    rmin: float = None,
+    rmax: float = None,
+    rstep: float = None,
+    print_step: bool = True,
+    fc_name: str = "PDF",
+    **kwargs,
+) -> None:
+    """Optimize the parameters in the FitRecipe object using least
+    square regression.
+
+    Parameters
+    ----------
+    recipe :
+        The FitRecipe object.
+    steps :
+        A list of lists of parameter names in the recipe. They will be
+        free and refined one batch after another. Usually, the scale, lattice
+        should be refined before the APD and XYZ.
+    rmin :
+        The minimum r in the range for refinement.
+        If None, use the minimum r in the data.
+    rmax :
+        The maximum r in the range for refinement.
+        If None, use the maximum r in the data.
+    rstep :
+        The step of r in the range for refinement.
+        If None, use the step of r in the data.
+    print_step :
+        If True, print out the refinement step. Default True.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+    kwargs :
+        The kwargs for the `scipy.optimize.least_square`.
+
+    Returns
+    -------
+    None.
+    """
+    n = len(steps)
+    fc: FitContribution = getattr(recipe, fc_name)
+    p: Profile = fc.profile
+    p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)
+    for step in steps:
+        recipe.fix(*step)
+    for i, step in enumerate(steps):
+        recipe.free(*step)
+        if print_step:
+            print(
+                "Step {} / {}: refine {}".format(
+                    i + 1, n, ", ".join(recipe.getNames())
+                ),
+                end="\r",
+            )
+        least_squares(
+            recipe.residual,
+            recipe.getValues(),
+            bounds=recipe.getBounds2(),
+            **kwargs,
+        )
+    return
+
+
+# Visualize fits
+def visualize_fits(
+    recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = "PDF"
+) -> None:
+    """Visualize the fits in the FitRecipe object.
+
+    Parameters
+    ----------
+    recipe :
+        The FitRecipe object.
+    xlim :
+        The boundary of the x to show in the plot.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+
+    Returns
+    -------
+    None.
+    """
+    # get data
+    fc = getattr(recipe, fc_name)
+    r = fc.profile.x
+    g = fc.profile.y
+    gcalc = fc.profile.ycalc
+    if xlim is not None:
+        sel = np.logical_and(r >= xlim[0], r <= xlim[1])
+        r = r[sel]
+        g = g[sel]
+        gcalc = gcalc[sel]
+    gdiff = g - gcalc
+    diffzero = -0.8 * np.max(g) * np.ones_like(g)
+    # plot figure
+    _, ax = plt.subplots()
+    ax.plot(r, g, "bo", label="G(r) Data")
+    ax.plot(r, gcalc, "r-", label="G(r) Fit")
+    ax.plot(r, gdiff + diffzero, "g-", label="G(r) Diff")
+    ax.plot(r, diffzero, "k-")
+    ax.set_xlabel(r"$r (\AA)$")
+    ax.set_ylabel(r"$G (\AA^{-2})$")
+    ax.legend(loc=1)
+    plt.show()
+    return
+
+
+# Save results in files
+def save_results(
+    recipe: FitRecipe,
+    directory: str,
+    file_stem: str,
+    pg_names: typing.List[str] = None,
+    fc_name: str = "PDF",
+    adp_iso=True,
+) -> None:
+    """Save the parameters, fits and structures in the FitRecipe object.
+
+    Parameters
+    ----------
+    recipe :
+        The FitRecipe object.
+    directory :
+        The directory to output the files.
+    file_stem :
+        The stem of the filename.
+    pg_names :
+        The name of the PDFGenerators (it will also be the
+        name of the structures) to save. If None, not to save.
+    fc_name
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+    Returns
+    -------
+    None.
+    """
+    d_path = Path(directory)
+    d_path.mkdir(parents=True, exist_ok=True)
+    f_path = d_path.joinpath(file_stem)
+    fr = FitResults(recipe)
+    fr.saveResults(str(f_path.with_suffix(".res")))
+    fc: FitContribution = getattr(recipe, fc_name)
+    profile: Profile = fc.profile
+    profile.savetxt(str(f_path.with_suffix(".fgr")))
+    if pg_names is not None:
+        for pg_name in pg_names:
+            pg: PDFGenerator = getattr(fc, pg_name)
+            stru: Crystal = pg.stru
+            cif_path = f_path.with_name(
+                "{}_{}".format(f_path.stem, pg_name)
+            ).with_suffix(".cif")
+            with cif_path.open("w") as f:
+                stru.CIFOutput(f)
+    return
diff --git a/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif b/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif
new file mode 100644
index 0000000..cfaa968
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif
@@ -0,0 +1,216 @@
+data_New_Crystal
+_audit_creation_method         'generated by CrystalMaker 9.0.3'
+_cell_length_a                   3.5200(0)
+_cell_length_b                   3.5200(0)
+_cell_length_c                   3.5200(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma               90.0000(0)
+
+_symmetry_space_group_name_H-M     'F m3m'
+_symmetry_Int_Tables_number         225
+_symmetry_cell_setting             cubic
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,+x,+y'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,+z,+x'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'+x,+y,-z'
+'+x,1/2+y,1/2-z'
+'1/2+x,1/2+y,-z'
+'1/2+x,+y,1/2-z'
+'+z,+x,-y'
+'+z,1/2+x,1/2-y'
+'1/2+z,1/2+x,-y'
+'1/2+z,+x,1/2-y'
+'+y,+z,-x'
+'+y,1/2+z,1/2-x'
+'1/2+y,1/2+z,-x'
+'1/2+y,+z,1/2-x'
+'-x,+y,+z'
+'-x,1/2+y,1/2+z'
+'1/2-x,1/2+y,+z'
+'1/2-x,+y,1/2+z'
+'-z,+x,+y'
+'-z,1/2+x,1/2+y'
+'1/2-z,1/2+x,+y'
+'1/2-z,+x,1/2+y'
+'-y,+z,+x'
+'-y,1/2+z,1/2+x'
+'1/2-y,1/2+z,+x'
+'1/2-y,+z,1/2+x'
+'-x,+y,-z'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,+x,-y'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,+z,-x'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,+x,+z'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,+z,+y'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,+y,+x'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'+y,+x,-z'
+'+y,1/2+x,1/2-z'
+'1/2+y,1/2+x,-z'
+'1/2+y,+x,1/2-z'
+'+x,+z,-y'
+'+x,1/2+z,1/2-y'
+'1/2+x,1/2+z,-y'
+'1/2+x,+z,1/2-y'
+'+z,+y,-x'
+'+z,1/2+y,1/2-x'
+'1/2+z,1/2+y,-x'
+'1/2+z,+y,1/2-x'
+'+y,-x,+z'
+'+y,1/2-x,1/2+z'
+'1/2+y,1/2-x,+z'
+'1/2+y,-x,1/2+z'
+'+x,-z,+y'
+'+x,1/2-z,1/2+y'
+'1/2+x,1/2-z,+y'
+'1/2+x,-z,1/2+y'
+'+z,-y,+x'
+'+z,1/2-y,1/2+x'
+'1/2+z,1/2-y,+x'
+'1/2+z,-y,1/2+x'
+'+y,-x,-z'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,-z,-y'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,-y,-x'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+'-x,-y,-z'
+'-x,1/2-y,1/2-z'
+'1/2-x,1/2-y,-z'
+'1/2-x,-y,1/2-z'
+'-z,-x,-y'
+'-z,1/2-x,1/2-y'
+'1/2-z,1/2-x,-y'
+'1/2-z,-x,1/2-y'
+'-y,-z,-x'
+'-y,1/2-z,1/2-x'
+'1/2-y,1/2-z,-x'
+'1/2-y,-z,1/2-x'
+'-x,-y,+z'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,-x,+y'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,-z,+x'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+x,-y,-z'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,-x,-y'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,-z,-x'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'+x,-y,+z'
+'+x,1/2-y,1/2+z'
+'1/2+x,1/2-y,+z'
+'1/2+x,-y,1/2+z'
+'+z,-x,+y'
+'+z,1/2-x,1/2+y'
+'1/2+z,1/2-x,+y'
+'1/2+z,-x,1/2+y'
+'+y,-z,+x'
+'+y,1/2-z,1/2+x'
+'1/2+y,1/2-z,+x'
+'1/2+y,-z,1/2+x'
+'-y,-x,-z'
+'-y,1/2-x,1/2-z'
+'1/2-y,1/2-x,-z'
+'1/2-y,-x,1/2-z'
+'-x,-z,-y'
+'-x,1/2-z,1/2-y'
+'1/2-x,1/2-z,-y'
+'1/2-x,-z,1/2-y'
+'-z,-y,-x'
+'-z,1/2-y,1/2-x'
+'1/2-z,1/2-y,-x'
+'1/2-z,-y,1/2-x'
+'-y,-x,+z'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,-z,+y'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,-y,+x'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-y,+x,-z'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,+z,-y'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,+y,-x'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'-y,+x,+z'
+'-y,1/2+x,1/2+z'
+'1/2-y,1/2+x,+z'
+'1/2-y,+x,1/2+z'
+'-x,+z,+y'
+'-x,1/2+z,1/2+y'
+'1/2-x,1/2+z,+y'
+'1/2-x,+z,1/2+y'
+'-z,+y,+x'
+'-z,1/2+y,1/2+x'
+'1/2-z,1/2+y,+x'
+'1/2-z,+y,1/2+x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+    Ni1    Ni      0.0000    0.0000    0.0000		0.1		1.0
diff --git a/docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif b/docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif
new file mode 100644
index 0000000..6a02a6e
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif
@@ -0,0 +1,255 @@
+
+#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_51688-ICSD
+_database_code_ICSD 51688
+_audit_creation_date 2003-10-01
+_audit_update_record 2006-10-01
+_chemical_name_systematic Silicon
+_chemical_formula_structural Si
+_chemical_formula_sum Si1
+_chemical_name_structure_type Diamond-C(cF8)
+_exptl_crystal_density_diffrn 2.33
+_publ_section_title
+
+;
+E9: The new high-resolution neutron powder diffractometer at the Berlin
+neutron scattering center
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Materials Science Forum' 2001 378 288 293 MSFOEP
+loop_
+_publ_author_name
+'Toebbens, D.M.'
+'Stuesser, N.'
+'Knorr, K.'
+'Mayer, H.M.'
+'Lampert, G.'
+_cell_length_a 5.43053(7)
+_cell_length_b 5.43053(7)
+_cell_length_c 5.43053(7)
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 160.15
+_cell_formula_units_Z 8
+_symmetry_space_group_name_H-M 'F d -3 m S'
+_symmetry_Int_Tables_number 227
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'z+1/4, y+1/4, -x+1/4'
+2 'y+1/4, x+1/4, -z+1/4'
+3 'x+1/4, z+1/4, -y+1/4'
+4 'z+1/4, x+1/4, -y+1/4'
+5 'y+1/4, z+1/4, -x+1/4'
+6 'x+1/4, y+1/4, -z+1/4'
+7 'z+1/4, -y+1/4, x+1/4'
+8 'y+1/4, -x+1/4, z+1/4'
+9 'x+1/4, -z+1/4, y+1/4'
+10 'z+1/4, -x+1/4, y+1/4'
+11 'y+1/4, -z+1/4, x+1/4'
+12 'x+1/4, -y+1/4, z+1/4'
+13 '-z+1/4, y+1/4, x+1/4'
+14 '-y+1/4, x+1/4, z+1/4'
+15 '-x+1/4, z+1/4, y+1/4'
+16 '-z+1/4, x+1/4, y+1/4'
+17 '-y+1/4, z+1/4, x+1/4'
+18 '-x+1/4, y+1/4, z+1/4'
+19 '-z+1/4, -y+1/4, -x+1/4'
+20 '-y+1/4, -x+1/4, -z+1/4'
+21 '-x+1/4, -z+1/4, -y+1/4'
+22 '-z+1/4, -x+1/4, -y+1/4'
+23 '-y+1/4, -z+1/4, -x+1/4'
+24 '-x+1/4, -y+1/4, -z+1/4'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+49 'z+1/4, y+3/4, -x+3/4'
+50 'y+1/4, x+3/4, -z+3/4'
+51 'x+1/4, z+3/4, -y+3/4'
+52 'z+1/4, x+3/4, -y+3/4'
+53 'y+1/4, z+3/4, -x+3/4'
+54 'x+1/4, y+3/4, -z+3/4'
+55 'z+1/4, -y+3/4, x+3/4'
+56 'y+1/4, -x+3/4, z+3/4'
+57 'x+1/4, -z+3/4, y+3/4'
+58 'z+1/4, -x+3/4, y+3/4'
+59 'y+1/4, -z+3/4, x+3/4'
+60 'x+1/4, -y+3/4, z+3/4'
+61 '-z+1/4, y+3/4, x+3/4'
+62 '-y+1/4, x+3/4, z+3/4'
+63 '-x+1/4, z+3/4, y+3/4'
+64 '-z+1/4, x+3/4, y+3/4'
+65 '-y+1/4, z+3/4, x+3/4'
+66 '-x+1/4, y+3/4, z+3/4'
+67 '-z+1/4, -y+3/4, -x+3/4'
+68 '-y+1/4, -x+3/4, -z+3/4'
+69 '-x+1/4, -z+3/4, -y+3/4'
+70 '-z+1/4, -x+3/4, -y+3/4'
+71 '-y+1/4, -z+3/4, -x+3/4'
+72 '-x+1/4, -y+3/4, -z+3/4'
+73 '-z, -y+1/2, x+1/2'
+74 '-y, -x+1/2, z+1/2'
+75 '-x, -z+1/2, y+1/2'
+76 '-z, -x+1/2, y+1/2'
+77 '-y, -z+1/2, x+1/2'
+78 '-x, -y+1/2, z+1/2'
+79 '-z, y+1/2, -x+1/2'
+80 '-y, x+1/2, -z+1/2'
+81 '-x, z+1/2, -y+1/2'
+82 '-z, x+1/2, -y+1/2'
+83 '-y, z+1/2, -x+1/2'
+84 '-x, y+1/2, -z+1/2'
+85 'z, -y+1/2, -x+1/2'
+86 'y, -x+1/2, -z+1/2'
+87 'x, -z+1/2, -y+1/2'
+88 'z, -x+1/2, -y+1/2'
+89 'y, -z+1/2, -x+1/2'
+90 'x, -y+1/2, -z+1/2'
+91 'z, y+1/2, x+1/2'
+92 'y, x+1/2, z+1/2'
+93 'x, z+1/2, y+1/2'
+94 'z, x+1/2, y+1/2'
+95 'y, z+1/2, x+1/2'
+96 'x, y+1/2, z+1/2'
+97 'z+3/4, y+1/4, -x+3/4'
+98 'y+3/4, x+1/4, -z+3/4'
+99 'x+3/4, z+1/4, -y+3/4'
+100 'z+3/4, x+1/4, -y+3/4'
+101 'y+3/4, z+1/4, -x+3/4'
+102 'x+3/4, y+1/4, -z+3/4'
+103 'z+3/4, -y+1/4, x+3/4'
+104 'y+3/4, -x+1/4, z+3/4'
+105 'x+3/4, -z+1/4, y+3/4'
+106 'z+3/4, -x+1/4, y+3/4'
+107 'y+3/4, -z+1/4, x+3/4'
+108 'x+3/4, -y+1/4, z+3/4'
+109 '-z+3/4, y+1/4, x+3/4'
+110 '-y+3/4, x+1/4, z+3/4'
+111 '-x+3/4, z+1/4, y+3/4'
+112 '-z+3/4, x+1/4, y+3/4'
+113 '-y+3/4, z+1/4, x+3/4'
+114 '-x+3/4, y+1/4, z+3/4'
+115 '-z+3/4, -y+1/4, -x+3/4'
+116 '-y+3/4, -x+1/4, -z+3/4'
+117 '-x+3/4, -z+1/4, -y+3/4'
+118 '-z+3/4, -x+1/4, -y+3/4'
+119 '-y+3/4, -z+1/4, -x+3/4'
+120 '-x+3/4, -y+1/4, -z+3/4'
+121 '-z+1/2, -y, x+1/2'
+122 '-y+1/2, -x, z+1/2'
+123 '-x+1/2, -z, y+1/2'
+124 '-z+1/2, -x, y+1/2'
+125 '-y+1/2, -z, x+1/2'
+126 '-x+1/2, -y, z+1/2'
+127 '-z+1/2, y, -x+1/2'
+128 '-y+1/2, x, -z+1/2'
+129 '-x+1/2, z, -y+1/2'
+130 '-z+1/2, x, -y+1/2'
+131 '-y+1/2, z, -x+1/2'
+132 '-x+1/2, y, -z+1/2'
+133 'z+1/2, -y, -x+1/2'
+134 'y+1/2, -x, -z+1/2'
+135 'x+1/2, -z, -y+1/2'
+136 'z+1/2, -x, -y+1/2'
+137 'y+1/2, -z, -x+1/2'
+138 'x+1/2, -y, -z+1/2'
+139 'z+1/2, y, x+1/2'
+140 'y+1/2, x, z+1/2'
+141 'x+1/2, z, y+1/2'
+142 'z+1/2, x, y+1/2'
+143 'y+1/2, z, x+1/2'
+144 'x+1/2, y, z+1/2'
+145 'z+3/4, y+3/4, -x+1/4'
+146 'y+3/4, x+3/4, -z+1/4'
+147 'x+3/4, z+3/4, -y+1/4'
+148 'z+3/4, x+3/4, -y+1/4'
+149 'y+3/4, z+3/4, -x+1/4'
+150 'x+3/4, y+3/4, -z+1/4'
+151 'z+3/4, -y+3/4, x+1/4'
+152 'y+3/4, -x+3/4, z+1/4'
+153 'x+3/4, -z+3/4, y+1/4'
+154 'z+3/4, -x+3/4, y+1/4'
+155 'y+3/4, -z+3/4, x+1/4'
+156 'x+3/4, -y+3/4, z+1/4'
+157 '-z+3/4, y+3/4, x+1/4'
+158 '-y+3/4, x+3/4, z+1/4'
+159 '-x+3/4, z+3/4, y+1/4'
+160 '-z+3/4, x+3/4, y+1/4'
+161 '-y+3/4, z+3/4, x+1/4'
+162 '-x+3/4, y+3/4, z+1/4'
+163 '-z+3/4, -y+3/4, -x+1/4'
+164 '-y+3/4, -x+3/4, -z+1/4'
+165 '-x+3/4, -z+3/4, -y+1/4'
+166 '-z+3/4, -x+3/4, -y+1/4'
+167 '-y+3/4, -z+3/4, -x+1/4'
+168 '-x+3/4, -y+3/4, -z+1/4'
+169 '-z+1/2, -y+1/2, x'
+170 '-y+1/2, -x+1/2, z'
+171 '-x+1/2, -z+1/2, y'
+172 '-z+1/2, -x+1/2, y'
+173 '-y+1/2, -z+1/2, x'
+174 '-x+1/2, -y+1/2, z'
+175 '-z+1/2, y+1/2, -x'
+176 '-y+1/2, x+1/2, -z'
+177 '-x+1/2, z+1/2, -y'
+178 '-z+1/2, x+1/2, -y'
+179 '-y+1/2, z+1/2, -x'
+180 '-x+1/2, y+1/2, -z'
+181 'z+1/2, -y+1/2, -x'
+182 'y+1/2, -x+1/2, -z'
+183 'x+1/2, -z+1/2, -y'
+184 'z+1/2, -x+1/2, -y'
+185 'y+1/2, -z+1/2, -x'
+186 'x+1/2, -y+1/2, -z'
+187 'z+1/2, y+1/2, x'
+188 'y+1/2, x+1/2, z'
+189 'x+1/2, z+1/2, y'
+190 'z+1/2, x+1/2, y'
+191 'y+1/2, z+1/2, x'
+192 'x+1/2, y+1/2, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Si0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Si1 Si0+ 8 a 0. 0. 0. 0.54(1) 1. 0
+#End of TTdata_51688-ICSD
diff --git a/docs/examples/ch05Fit2Phase/data/iq/ni.iq b/docs/examples/ch05Fit2Phase/data/iq/ni.iq
new file mode 100644
index 0000000..4745a14
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/ni.iq
@@ -0,0 +1,2589 @@
+#S 1 nickel
+#L Q I(Q)
+0.46545929 1.5870457
+0.47467631 1.6031542
+0.48389319 1.6084157
+0.49311009 1.6171482
+0.50232702 1.6261950
+0.51154393 1.6442550
+0.52076077 1.6546549
+0.52997768 1.6623485
+0.53919458 1.6669538
+0.54841149 1.6674325
+0.55762839 1.6633220
+0.56684518 1.6614889
+0.57606208 1.6501981
+0.58527899 1.6335081
+0.59449577 1.6188488
+0.60371268 1.6080195
+0.61292952 1.5898108
+0.62214631 1.5739298
+0.63136321 1.5560019
+0.64058000 1.5353006
+0.64979678 1.5168443
+0.65901363 1.5013927
+0.66823041 1.4835472
+0.67744720 1.4672866
+0.68666399 1.4536836
+0.69588071 1.4410055
+0.70509750 1.4307210
+0.71431428 1.4229947
+0.72353101 1.4143941
+0.73274779 1.4068663
+0.74196452 1.4003291
+0.75118119 1.3942705
+0.76039791 1.3869904
+0.76961470 1.3787034
+0.77883142 1.3732392
+0.78804809 1.3760290
+0.79726470 1.3815593
+0.80648142 1.3866107
+0.81569809 1.3874857
+0.82491469 1.3926859
+0.83413142 1.3936102
+0.84334803 1.3868254
+0.85256469 1.3883772
+0.86178130 1.3865116
+0.87099791 1.3819884
+0.88021451 1.3843161
+0.88943112 1.3877664
+0.89864773 1.3940725
+0.90786427 1.4029210
+0.91708082 1.4086329
+0.92629743 1.4072794
+0.93551391 1.4105642
+0.94473052 1.4149389
+0.95394701 1.4200566
+0.96316350 1.4246954
+0.97237998 1.4266104
+0.98159653 1.4254712
+0.99081302 1.4286573
+ 1.0000290 1.4369941
+ 1.0092460 1.4455618
+ 1.0184619 1.4539313
+ 1.0276790 1.4627303
+ 1.0368950 1.4688550
+ 1.0461119 1.4761186
+ 1.0553280 1.4862051
+ 1.0645440 1.4952681
+ 1.0737610 1.4993622
+ 1.0829771 1.5092506
+ 1.0921940 1.5159860
+ 1.1014100 1.5236789
+ 1.1106260 1.5346239
+ 1.1198430 1.5414251
+ 1.1290590 1.5486063
+ 1.1382750 1.5596998
+ 1.1474910 1.5660059
+ 1.1567080 1.5656096
+ 1.1659240 1.5672276
+ 1.1751400 1.5744747
+ 1.1843560 1.5800875
+ 1.1935730 1.5880444
+ 1.2027889 1.5989400
+ 1.2120050 1.6067979
+ 1.2212210 1.6147219
+ 1.2304370 1.6205659
+ 1.2396539 1.6255183
+ 1.2488700 1.6307678
+ 1.2580860 1.6418450
+ 1.2673020 1.6525593
+ 1.2765180 1.6614724
+ 1.2857341 1.6678283
+ 1.2949500 1.6753738
+ 1.3041660 1.6828022
+ 1.3133820 1.6911378
+ 1.3225980 1.7015558
+ 1.3318141 1.7061446
+ 1.3410300 1.7104691
+ 1.3502460 1.7179489
+ 1.3594620 1.7203906
+ 1.3686780 1.7234280
+ 1.3778940 1.7279694
+ 1.3871100 1.7340922
+ 1.3963259 1.7445598
+ 1.4055420 1.7559991
+ 1.4147580 1.7686118
+ 1.4239740 1.7783850
+ 1.4331890 1.7889829
+ 1.4424050 1.7971225
+ 1.4516211 1.8046659
+ 1.4608370 1.8119130
+ 1.4700530 1.8188956
+ 1.4792680 1.8232384
+ 1.4884840 1.8307657
+ 1.4977000 1.8372370
+ 1.5069160 1.8450613
+ 1.5161310 1.8521267
+ 1.5253470 1.8639308
+ 1.5345629 1.8738027
+ 1.5437779 1.8812643
+ 1.5529940 1.8864319
+ 1.5622100 1.8952134
+ 1.5714250 1.9026268
+ 1.5806410 1.9152873
+ 1.5898560 1.9248619
+ 1.5990720 1.9315479
+ 1.6082870 1.9373922
+ 1.6175030 1.9451671
+ 1.6267180 1.9505823
+ 1.6359340 1.9601901
+ 1.6451490 1.9661498
+ 1.6543649 1.9696989
+ 1.6635799 1.9775727
+ 1.6727960 1.9874778
+ 1.6820110 1.9991170
+ 1.6912260 2.0113170
+ 1.7004420 2.0229709
+ 1.7096570 2.0324636
+ 1.7188720 2.0427806
+ 1.7280880 2.0533459
+ 1.7373030 2.0605943
+ 1.7465180 2.0662718
+ 1.7557330 2.0766225
+ 1.7649490 2.0880635
+ 1.7741640 2.0992393
+ 1.7833790 2.1110101
+ 1.7925940 2.1237383
+ 1.8018090 2.1336432
+ 1.8110240 2.1436307
+ 1.8202389 2.1572993
+ 1.8294550 2.1705554
+ 1.8386700 2.1851974
+ 1.8478850 2.1994617
+ 1.8571000 2.2125695
+ 1.8663150 2.2262046
+ 1.8755300 2.2434723
+ 1.8847450 2.2606566
+ 1.8939600 2.2810938
+ 1.9031740 2.3046360
+ 1.9123890 2.3318248
+ 1.9216040 2.3667386
+ 1.9308190 2.4035699
+ 1.9400340 2.4338224
+ 1.9492490 2.4633279
+ 1.9584630 2.4887578
+ 1.9676780 2.5106878
+ 1.9768929 2.5263119
+ 1.9861079 2.5396574
+ 1.9953220 2.5469830
+ 2.0045371 2.5509942
+ 2.0137520 2.5534213
+ 2.0229659 2.5519381
+ 2.0321810 2.5443578
+ 2.0413959 2.5375552
+ 2.0506101 2.5350320
+ 2.0598249 2.5345092
+ 2.0690391 2.5381210
+ 2.0782540 2.5437987
+ 2.0874679 2.5519216
+ 2.0966830 2.5620756
+ 2.1058969 2.5764933
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diff --git a/docs/examples/ch05Fit2Phase/data/iq/ph.txt b/docs/examples/ch05Fit2Phase/data/iq/ph.txt
new file mode 100644
index 0000000..9b78058
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/ph.txt
@@ -0,0 +1 @@
+Couple bytes under each chapters data dir, so that dir structure shows up on gitlab. Delete once your data is added.
diff --git a/docs/examples/ch05Fit2Phase/data/iq/si.iq b/docs/examples/ch05Fit2Phase/data/iq/si.iq
new file mode 100644
index 0000000..457ebf1
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/si.iq
@@ -0,0 +1,2589 @@
+#S 1 silicon
+#L Q I(Q)
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diff --git a/docs/examples/ch05Fit2Phase/data/iq/sini.iq b/docs/examples/ch05Fit2Phase/data/iq/sini.iq
new file mode 100644
index 0000000..f25716a
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/sini.iq
@@ -0,0 +1,2589 @@
+#S 1 silicon-nickel
+#L Q I(Q)
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diff --git a/docs/examples/ch05Fit2Phase/data/ni.gr b/docs/examples/ch05Fit2Phase/data/ni.gr
new file mode 100644
index 0000000..6b3da8c
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/ni.gr
@@ -0,0 +1,6001 @@
+#S 1 nickel
+#L r G(r)
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diff --git a/docs/examples/ch05Fit2Phase/data/si.gr b/docs/examples/ch05Fit2Phase/data/si.gr
new file mode 100644
index 0000000..d5b3c3d
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/si.gr
@@ -0,0 +1,6001 @@
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diff --git a/docs/examples/ch05Fit2Phase/data/sini.gr b/docs/examples/ch05Fit2Phase/data/sini.gr
new file mode 100644
index 0000000..fa1c979
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/sini.gr
@@ -0,0 +1,6001 @@
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diff --git a/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py b/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
new file mode 100644
index 0000000..cd06828
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
@@ -0,0 +1,408 @@
+"""Please see notes in Chapter 6 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from a sample containing two phases, silicon and nickel. It
+is the same refinement as is done using PDFgui in this chapter of the
+book, only this time using Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID = "Fit_SiNi_2P"
+
+# 4: Specify the names of the input PDF and two CIF files (one for each phase).
+GR_NAME = "sini.gr"
+CIF_NAME1 = "Si_Fd-3m.cif"
+CIF_NAME2 = "Ni_Fm-3m.cif"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over) also, specify the Q_max
+# and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 30
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 6: In this case, initial values for the lattice parameters
+# scale factors, and correlated motion parameters, while the
+# ADPs for both phases will be taken directly from
+# the .cif structures.
+SCALE_I_SI = 0.9
+DELTA1_I_SI = 1.5
+DELTA1_I_NI = 1.5
+DATA_SCALE_I = 0.1
+
+# 7: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP_I = 0.05
+QBROAD_I = 0.0
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 8: We define a function 'make_recipe' to make the recipe that the
+# fit will follow.
+def make_recipe(cif_path1, cif_path2, dat_path):
+    """Creates and returns a Fit Recipe object with two phases.
+
+    Parameters
+    ----------
+    cif_path1 : string, The full path to the structure CIF file to load,
+    for the first phase.
+    cif_path2 : string, The full path to the structure CIF file to load,
+    for the second phase.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 9: Create two CIF file parsing objects, parse and load the structures,
+    # and grab the space group names.
+    p_cif1 = getParser("cif")
+    p_cif2 = getParser("cif")
+    stru1 = p_cif1.parseFile(cif_path1)
+    stru2 = p_cif2.parseFile(cif_path2)
+    sg1 = p_cif1.spacegroup.short_name
+    sg2 = p_cif2.spacegroup.short_name
+
+    # 10: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 11a: Create a PDF Generator object for a periodic structure model
+    # of phase 1.
+    generator_crystal1 = PDFGenerator("G_Si")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 11b: Create a PDF Generator object for a periodic structure model
+    # of phase 2.
+    generator_crystal2 = PDFGenerator("G_Ni")
+    generator_crystal2.setStructure(stru2, periodic=True)
+
+    # 12: Create a Fit Contribution object. This is new, as we
+    # need to tell the Fit Contribution about BOTH the phase
+    # represented by 'generator_crystal1' AND the phase represented
+    # by 'generator_crystal2'.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+    contribution.addProfileGenerator(generator_crystal2)
+
+    # If you have a multi-core computer (you probably do), run your refinement
+    # in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        generator_crystal2.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 13: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 14: Set an equation, based on your PDF generators. This is
+    # a more complicated case, since we have two phases. The equation
+    # here will be the sum of the contributions from each phase,
+    # 'G_Si' and 'G_Ni' weighted by a refined scale term for each phase,
+    # 's1_Si' and '(1 - s1_Si)'. We also include a general 's2'
+    # to account for data scale.
+    contribution.setEquation("s2*(s1_Si*G_Si + (1.0-s1_Si)*G_Ni)")
+
+    # 15: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 16: Add, initialize, and tag the two scale variables.
+    recipe.addVar(contribution.s1_Si, SCALE_I_SI, tag="scale")
+    recipe.addVar(contribution.s2, DATA_SCALE_I, tag="scale")
+
+    # 17:This is new, we want to ensure that the data scale parameter 's2'
+    # is always positive, and the phase scale parameter 's1_Si' is always
+    # bounded between zero and one, to avoid any negative PDF signals.
+    # We do this by adding 'restraints'. Effectively a restrain will modify
+    # our objective function such that if the parameter approaches a user
+    # defined upper or lower bound, the objective function will increase,
+    # driving the fit away from the boundary.
+    recipe.restrain("s2", lb=0.0, scaled=True, sig=0.00001)
+
+    recipe.restrain("s1_Si", lb=0.0, ub=1.0, scaled=True, sig=0.00001)
+
+    # 18a: This is a bit new. We will again use the srfit function
+    # constrainAsSpaceGroup to constrain the lattice and ADP parameters
+    # according to the space group of each of the two phases.
+    # We loop through generators composed of PDF Generators
+    # and space groups specific to EACH of the TWO candidate phases.
+    # We use 'enumerate' to create an iterating index 'i' such that each
+    # parameter can get it's own unique name, without colliding parameters.
+    for name, generator, space_group in zip(
+        ["Si", "Ni"], [generator_crystal1, generator_crystal2], [sg1, sg2]
+    ):
+
+        # 18b: Initialize the instrument parameters, Q_damp and Q_broad, and
+        # assign Q_max and Q_min for each phase.
+        generator.qdamp.value = QDAMP_I
+        generator.qbroad.value = QBROAD_I
+        generator.setQmax(QMAX)
+        generator.setQmin(QMIN)
+
+        # 18c: Get the symmetry equivalent parameters for each phase.
+        spacegroupparams = constrainAsSpaceGroup(generator.phase, space_group)
+        # 18d: Loop over and constrain these parameters for each phase.
+        # Each parameter name gets the loop index 'i' appended so there
+        # are not parameter name collisions.
+        for par in spacegroupparams.latpars:
+            recipe.addVar(
+                par, name=f"{par.name}_{name}", fixed=False, tag="lat"
+            )
+        for par in spacegroupparams.adppars:
+            recipe.addVar(
+                par, name=f"{par.name}_{name}", fixed=False, tag="adp"
+            )
+
+        # 19: Add delta, but not instrumental parameters to Fit Recipe.
+        # One for each phase.
+        recipe.addVar(
+            generator.delta1,
+            name=f"Delta1_{name}",
+            value=DELTA1_I_SI,
+            tag="d1",
+        )
+
+    # 20: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 21 We create a useful function 'plot_results' for writing a plot of the
+# fit to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  bPath object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diff = g - gcalc
+    diffzero = (min(g) - np.abs(max(diff))) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Get the Ni and Si scale terms
+    ni_scale = recipe.s2.value * (1.0 - recipe.s1_Si.value)
+    si_scale = recipe.s2.value * recipe.s1_Si.value
+
+    # Get the Si model signal contribution
+    si_signal = si_scale * recipe.crystal.G_Si.profile.ycalc
+    si_signal += min(diff) - np.abs(max(si_signal))
+
+    # Get the Ni model signal contribution
+    ni_signal = ni_scale * recipe.crystal.G_Ni.profile.ycalc
+    ni_signal += min(si_signal) - np.abs(max(ni_signal))
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated Si signal
+    ax1.plot(r, si_signal, lw=1.3, label="Silicon", color="C1")
+
+    # Plot the calculated Ni signal
+    ax1.plot(r, ni_signal, lw=1.3, label="Nickel", color="C0")
+
+    # Plot the total calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend(ncol=2)
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 22: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the two CIF files with the structure of
+    # interest.
+    stru1_path = DPATH / CIF_NAME1
+    stru2_path = DPATH / CIF_NAME2
+
+    # 23: Call 'make_recipe' to create our fit recipe, this time providing
+    # the name and location of BOTH structure files
+    recipe = make_recipe(str(stru1_path), str(stru2_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    # 24: As before, we fix all parameters, create a list of tags and,
+    # loop over them refining sequentially.
+    recipe.fix("all")
+
+    tags = ["lat", "scale", "adp", "d1", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 25 Write the fitted data to a file.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 24 Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 25 Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 26 Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
new file mode 100644
index 0000000..74f3f2a
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
@@ -0,0 +1,110 @@
+#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_417000-ICSD
+_database_code_ICSD 417000
+_audit_creation_date 2008-02-01
+_chemical_name_systematic 'Barium dizinc diarsenide - beta'
+_chemical_formula_structural 'Ba Zn2 As2'
+_chemical_formula_sum 'As2 Ba1 Zn2'
+_chemical_name_structure_type BaZn2P2
+_exptl_crystal_density_diffrn 6.02
+_publ_section_title
+
+;
+Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die
+Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161
+ZNBSEN
+loop_
+_publ_author_name
+'Hellmann, A.'
+'Loehken, A.'
+'Wurth, A.'
+'Mewis, A.'
+_cell_length_a 4.1200(10)
+_cell_length_b 4.1200(10)
+_cell_length_c 13.5780(10)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 230.48
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_Int_Tables_number 139
+_refine_ls_R_factor_all 0.041
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'y, x, -z'
+2 '-y, -x, -z'
+3 '-y, x, -z'
+4 'y, -x, -z'
+5 '-x, y, -z'
+6 'x, -y, -z'
+7 'x, y, -z'
+8 '-x, -y, -z'
+9 '-y, -x, z'
+10 'y, x, z'
+11 'y, -x, z'
+12 '-y, x, z'
+13 'x, -y, z'
+14 '-x, y, z'
+15 '-x, -y, z'
+16 'x, y, z'
+17 'y+1/2, x+1/2, -z+1/2'
+18 '-y+1/2, -x+1/2, -z+1/2'
+19 '-y+1/2, x+1/2, -z+1/2'
+20 'y+1/2, -x+1/2, -z+1/2'
+21 '-x+1/2, y+1/2, -z+1/2'
+22 'x+1/2, -y+1/2, -z+1/2'
+23 'x+1/2, y+1/2, -z+1/2'
+24 '-x+1/2, -y+1/2, -z+1/2'
+25 '-y+1/2, -x+1/2, z+1/2'
+26 'y+1/2, x+1/2, z+1/2'
+27 'y+1/2, -x+1/2, z+1/2'
+28 '-y+1/2, x+1/2, z+1/2'
+29 'x+1/2, -y+1/2, z+1/2'
+30 '-x+1/2, y+1/2, z+1/2'
+31 '-x+1/2, -y+1/2, z+1/2'
+32 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ba0+ 0
+Zn0+ 0
+As0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ba1 Ba0+ 2 a 0. 0. 0. 0.0153(4) 1 0
+Zn1 Zn0+ 4 d 0. 0.5 0.25 0.0123(3) 1 0
+As1 As0+ 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Ba1 Ba0+ 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0.
+Zn1 Zn0+ 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0.
+As1 As0+ 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0.
+#End of TTdata_417000-ICSD
diff --git a/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
new file mode 100644
index 0000000..f188711
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
@@ -0,0 +1,10022 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.18
+dataformat = QA
+inputfile = Ba0.7K0.3(Zn0.85Mn0.15)2As2_300K-00318_qspace.chi
+backgroundfile = kapton_bkgd_100K-00176_qspace.chi
+mode = xray
+bgscale = 2.27538201184
+composition = Ni
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.1
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.9
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
+0.01 -6.14514e-15
+0.02 1.04667e-12
+0.03 2.50755e-11
+0.04 2.67286e-10
+0.05 1.74448e-09
+0.06 8.18042e-09
+0.07 3.02532e-08
+0.08 9.35533e-08
+0.09 2.51493e-07
+0.1 6.03813e-07
+0.11 1.32015e-06
+0.12 2.66636e-06
+0.13 5.02893e-06
+0.14 8.93019e-06
+0.15 1.50243e-05
+0.16 2.40616e-05
+0.17 3.68067e-05
+0.18 5.38972e-05
+0.19 7.5627e-05
+0.2 0.000101647
+0.21 0.000130577
+0.22 0.000159528
+0.23 0.000183559
+0.24 0.000194366
+0.25 0.000180595
+0.26 0.000127209
+0.27 1.4699e-05
+0.28 -0.000181056
+0.29 -0.000488788
+0.3 -0.0009415
+0.31 -0.0015757
+0.32 -0.00243019
+0.33 -0.00354429
+0.34 -0.00495556
+0.35 -0.006697
+0.36 -0.00879381
+0.37 -0.0112597
+0.38 -0.014093
+0.39 -0.0172728
+0.4 -0.0207551
+0.41 -0.0244694
+0.42 -0.028316
+0.43 -0.0321639
+0.44 -0.0358505
+0.45 -0.0391822
+0.46 -0.0419364
+0.47 -0.0438429
+0.48 -0.0446221
+0.49 -0.0440119
+0.5 -0.0417342
+0.51 -0.037521
+0.52 -0.0311269
+0.53 -0.0223413
+0.54 -0.0110012
+0.55 0.00299643
+0.56 0.0196837
+0.57 0.039012
+0.58 0.0608449
+0.59 0.0849534
+0.6 0.111015
+0.61 0.138615
+0.62 0.167253
+0.63 0.196356
+0.64 0.225286
+0.65 0.253361
+0.66 0.279874
+0.67 0.304116
+0.68 0.325399
+0.69 0.343079
+0.7 0.356529
+0.71 0.365171
+0.72 0.368767
+0.73 0.36709
+0.74 0.360055
+0.75 0.347727
+0.76 0.330317
+0.77 0.308183
+0.78 0.281818
+0.79 0.251832
+0.8 0.218935
+0.81 0.18391
+0.82 0.147586
+0.83 0.11081
+0.84 0.0744123
+0.85 0.0391818
+0.86 0.00583434
+0.87 -0.0250106
+0.88 -0.052851
+0.89 -0.0773179
+0.9 -0.0981853
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+0.99 -0.151723
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diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py b/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
new file mode 100644
index 0000000..aa9feb8
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
@@ -0,0 +1,377 @@
+"""Please see notes in Chapter 7 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from Ba0.7K0.3Zn1.7Mn0.3As2.  It is the same refinement as
+is done using PDFgui in this chapter of the book, only this time using
+Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.atom import Atom
+from diffpy.structure.parsers import getParser
+
+try:
+    from bg_mpl_stylesheets.bg_mpl_stylesheet import bg_mpl_style
+
+    plt.style.use(bg_mpl_style)
+except ImportError:
+    pass
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID = "Fit_Ba0.7K0.3Zn1.7Mn0.3As2"
+
+# 4: Specify the names of the input PDF and cif files.
+GR_NAME = "BaZn2As2_K-Mn-doped_300K.gr"
+CIF_NAME = "BaZn2As2.cif"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 30
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 6: In this case, initial values for the tetragonal lattice
+# parameters and ADPs will be taken directly from the .cif
+# structure, so we don't need to specify them here.
+SCALE_I = 0.4
+DELTA1_I = 1.6
+K_FRAC_I = 0.30
+MN_FRAC_I = 0.15
+
+# 7: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP_I = 0.03842
+QBROAD_I = 0.01707
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 8: We define a function 'make_recipe' to make the recipe that the
+# fit will follow.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 9: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+    stru1.anisotropy = True
+
+    # 10 Here we have something new. The cif file we loaded is for BaZn2As,
+    # But our sample contains K on the Ba site. and Mn on the Zn site.
+    # we need to add some atoms, so we loop over all atoms in the structure,
+    # and if the atom element matches "Ba" or "Zn" we add a K or Zn at the same
+    # coordinates, respectively.
+    for atom in stru1:
+        if "Ba" in atom.element:
+            stru1.addNewAtom(Atom("K", xyz=atom.xyz))
+        elif "Zn" in atom.element:
+            stru1.addNewAtom(Atom("Mn", xyz=atom.xyz))
+
+    # 11: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 12: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 13: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run your refinement
+    # in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 14: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 15: Set an equation, based on your PDF generators. This is
+    # again a simple case, with only a scale and a single PDF generator.
+    contribution.setEquation("s1*G1")
+
+    # 16: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP_I
+    generator_crystal1.qbroad.value = QBROAD_I
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 18: Add, initialize, and tag the scale variable.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 19: Use the srfit function constrainAsSpaceGroup to constrain
+    # the lattice and ADP parameters according to the I4/mmm space
+    # group setting.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+
+    for par in spacegroupparams.latpars:
+        recipe.addVar(par, fixed=False, tag="lat")
+    for par in spacegroupparams.adppars:
+        recipe.addVar(par, fixed=False, tag="adp")
+    for par in spacegroupparams.xyzpars:
+        recipe.addVar(par, fixed=False, tag="xyz")
+
+    # 20: Add delta, but not instrumental parameters to Fit Recipe.
+    recipe.addVar(
+        generator_crystal1.delta1, name="Delta1", value=DELTA1_I, tag="d1"
+    )
+
+    # 21: This is also new. We would like to refine the occupancy of
+    # both Mn and K, so we need to add two new parameters, here called
+    # 'Mn_occ' and 'K_occ.' We give them the tag 'occs' and we initialize
+    # them with reasonable values as defined above.
+    recipe.newVar(name="Mn_occ", value=MN_FRAC_I, fixed=True, tag="occs")
+    recipe.newVar(name="K_occ", value=K_FRAC_I, fixed=True, tag="occs")
+
+    # 22: Now, we want to constrain the occupancy of sites appropriately.
+    # To do this, we loop over all atoms in the structure, and if the
+    # atom label matches a pattern, we constrain the occuapncy appropriately.
+    for atom in recipe.crystal.G1.phase.atoms:
+        if "Ba" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "1.0 - K_occ")
+        if "K" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "K_occ")
+        if "Zn" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "1.0 - Mn_occ")
+        if "Mn" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "Mn_occ")
+
+    # 23: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 24: We create a useful function 'plot_results' for writing a plot
+# of the fit to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 25: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / CIF_NAME
+
+    # 26: Call 'make_recipe' to create our fit recipe.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    # 27: As before, we fix all parameters, create a list of tags and,
+    # loop over them refining sequentially. We've added our new 'occs'
+    # tag to the list.
+    recipe.fix("all")
+    tags = ["lat", "scale", "adp", "d1", "occs", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 28: Write the fitted data to a file.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 29: Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 30: Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 31: Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif b/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
new file mode 100644
index 0000000..6c3e904
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
@@ -0,0 +1,114 @@
+#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_417000-ICSD
+_database_code_ICSD 417000
+_audit_creation_date 2008-02-01
+_chemical_name_systematic 'Barium dizinc diarsenide - beta'
+_chemical_formula_structural 'Ba Zn2 As2'
+_chemical_formula_sum 'As2 Ba1 Zn2'
+_chemical_name_structure_type BaZn2P2
+_exptl_crystal_density_diffrn 6.02
+_publ_section_title
+
+;
+Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die
+Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161
+ZNBSEN
+loop_
+_publ_author_name
+'Hellmann, A.'
+'Loehken, A.'
+'Wurth, A.'
+'Mewis, A.'
+_cell_length_a 4.1200(10)
+_cell_length_b 4.1200(10)
+_cell_length_c 13.5780(10)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 230.48
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_Int_Tables_number 139
+_refine_ls_R_factor_all 0.041
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'y, x, -z'
+2 '-y, -x, -z'
+3 '-y, x, -z'
+4 'y, -x, -z'
+5 '-x, y, -z'
+6 'x, -y, -z'
+7 'x, y, -z'
+8 '-x, -y, -z'
+9 '-y, -x, z'
+10 'y, x, z'
+11 'y, -x, z'
+12 '-y, x, z'
+13 'x, -y, z'
+14 '-x, y, z'
+15 '-x, -y, z'
+16 'x, y, z'
+17 'y+1/2, x+1/2, -z+1/2'
+18 '-y+1/2, -x+1/2, -z+1/2'
+19 '-y+1/2, x+1/2, -z+1/2'
+20 'y+1/2, -x+1/2, -z+1/2'
+21 '-x+1/2, y+1/2, -z+1/2'
+22 'x+1/2, -y+1/2, -z+1/2'
+23 'x+1/2, y+1/2, -z+1/2'
+24 '-x+1/2, -y+1/2, -z+1/2'
+25 '-y+1/2, -x+1/2, z+1/2'
+26 'y+1/2, x+1/2, z+1/2'
+27 'y+1/2, -x+1/2, z+1/2'
+28 '-y+1/2, x+1/2, z+1/2'
+29 'x+1/2, -y+1/2, z+1/2'
+30 '-x+1/2, y+1/2, z+1/2'
+31 '-x+1/2, -y+1/2, z+1/2'
+32 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ba0+ 0
+Zn0+ 0
+As0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ba1 Ba 2 a 0. 0. 0. 0.0153(4) 0.7 0
+K1 K 2 a 0. 0. 0. 0.0153(4) 0.3 0
+Zn1 Zn 4 d 0. 0.5 0.25 0.0123(3) 0.85 0
+Zn1 Mn 4 d 0. 0.5 0.25 0.0123(3) 0.15 0
+As1 As 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Ba1 Ba 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0.
+K1 K 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0.
+Zn1 Zn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0.
+Mn1 Mn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0.
+As1 As 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0.
+#End of TTdata_417000-ICSD
diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr
new file mode 100644
index 0000000..59e6387
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-032859__150.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr
new file mode 100644
index 0000000..fb9de5b
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-033251__156.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr
new file mode 100644
index 0000000..1b60c7e
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-033610__162.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr
new file mode 100644
index 0000000..669367d
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-033930__168.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr
new file mode 100644
index 0000000..ab6f0c9
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-034322__174.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr
new file mode 100644
index 0000000..fd4065c
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-034642__180.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr
new file mode 100644
index 0000000..d509c65
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-035001__186.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr
new file mode 100644
index 0000000..420621e
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-035354__192.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr
new file mode 100644
index 0000000..f2d9e28
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-035714__198.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr
new file mode 100644
index 0000000..25aa3e3
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-040034__204.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr
new file mode 100644
index 0000000..07f5286
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-040426__210.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr
new file mode 100644
index 0000000..3ab2f30
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-040746__216.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr
new file mode 100644
index 0000000..d5a2de4
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-041107__222.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr
new file mode 100644
index 0000000..37169c6
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-041500__228.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr
new file mode 100644
index 0000000..a78a93a
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-041820__234.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr
new file mode 100644
index 0000000..5eed0bc
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-042141__240.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr
new file mode 100644
index 0000000..eba880f
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-042535__246.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif
new file mode 100644
index 0000000..26fff7a
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif
@@ -0,0 +1,314 @@
+data_2_publ
+
+#=============================================================================
+# this information describes the project, paper etc. for the CIF             #
+# Acta Cryst. Section C papers and editorial correspondence is generated     #
+# from the information in this section                                       #
+#                                                                            #
+#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
+#                                                 Version 14 December 1998   #
+#=============================================================================
+# 1. SUBMISSION DETAILS
+
+_publ_contact_author_name            ?   # Name of author for correspondence
+_publ_contact_author_address             # Address of author for correspondence
+; ?
+;
+_publ_contact_author_email           ?
+_publ_contact_author_fax             ?
+_publ_contact_author_phone           ?
+
+_publ_contact_letter
+; ?
+;
+
+_publ_requested_journal              ?
+_publ_requested_coeditor_name        ?
+_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
+
+#==============================================================================
+
+# 2. PROCESSING SUMMARY (IUCr Office Use Only)
+
+_journal_data_validation_number      ?
+
+_journal_date_recd_electronic        ?
+_journal_date_to_coeditor            ?
+_journal_date_from_coeditor          ?
+_journal_date_accepted               ?
+_journal_date_printers_first         ?
+_journal_date_printers_final         ?
+_journal_date_proofs_out             ?
+_journal_date_proofs_in              ?
+_journal_coeditor_name               ?
+_journal_coeditor_code               ?
+_journal_coeditor_notes
+; ?
+;
+_journal_techeditor_code             ?
+_journal_techeditor_notes
+; ?
+;
+_journal_coden_ASTM                  ?
+_journal_name_full                   ?
+_journal_year                        ?
+_journal_volume                      ?
+_journal_issue                       ?
+_journal_page_first                  ?
+_journal_page_last                   ?
+_journal_paper_category              ?
+_journal_suppl_publ_number           ?
+_journal_suppl_publ_pages            ?
+
+#==============================================================================
+
+# 3. TITLE AND AUTHOR LIST
+
+_publ_section_title
+; ?
+;
+_publ_section_title_footnote
+; ?
+;
+
+# The loop structure below should contain the names and addresses of all
+# authors, in the required order of publication. Repeat as necessary.
+
+loop_
+	_publ_author_name
+        _publ_author_footnote
+	_publ_author_address
+ ?                                   #<--'Last name, first name'
+; ?
+;
+; ?
+;
+
+#==============================================================================
+
+# 4. TEXT
+
+_publ_section_synopsis
+;  ?
+;
+_publ_section_abstract
+; ?
+;
+_publ_section_comment
+; ?
+;
+_publ_section_exptl_prep      # Details of the preparation of the sample(s)
+                              # should be given here.
+; ?
+;
+_publ_section_exptl_refinement
+; ?
+;
+_publ_section_references
+; ?
+;
+_publ_section_figure_captions
+; ?
+;
+_publ_section_acknowledgements
+; ?
+;
+
+#=============================================================================
+# 5. OVERALL REFINEMENT & COMPUTING DETAILS
+
+_refine_special_details
+; ?
+;
+_pd_proc_ls_special_details
+; ?
+;
+
+# The following items are used to identify the programs used.
+_computing_molecular_graphics     ?
+_computing_publication_material   ?
+
+_refine_ls_weighting_scheme       ?
+_refine_ls_weighting_details      ?
+_refine_ls_hydrogen_treatment     ?
+_refine_ls_extinction_method      ?
+_refine_ls_extinction_coef        ?
+_refine_ls_number_constraints     ?
+
+_refine_ls_restrained_S_all       ?
+_refine_ls_restrained_S_obs       ?
+
+#==============================================================================
+# 6. SAMPLE PREPARATION DATA
+
+# (In the unusual case where multiple samples are used in a single
+#  Rietveld study, this information should be moved into the phase
+#  blocks)
+
+# The following three fields describe the preparation of the material.
+# The cooling rate is in K/min.  The pressure at which the sample was
+# prepared is in kPa.  The temperature of preparation is in K.
+
+_pd_prep_cool_rate                ?
+_pd_prep_pressure                 ?
+_pd_prep_temperature              ?
+
+_pd_char_colour                   ?       # use ICDD colour descriptions
+data_2_overall
+
+_refine_ls_shift/su_max                0.02
+_refine_ls_shift/su_mean               0.00
+_computing_structure_refinement        GSAS
+_refine_ls_number_parameters           53
+_refine_ls_goodness_of_fit_all         5.15
+_refine_ls_number_restraints           0
+_refine_ls_matrix_type                 full
+
+# pointers to the phase blocks
+loop_   _pd_phase_block_id
+      2016-09-21T20:35|2_phase1|Keith_Taddei||
+# pointers to the diffraction patterns
+loop_   _pd_block_diffractogram_id
+      ?
+
+# Information for phase 1
+data_2_phase_1
+
+_pd_block_id
+  2016-09-21T20:35|2_phase1|Keith_Taddei||
+
+#==============================================================================
+# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA
+
+_pd_char_particle_morphology      ?
+
+_chemical_name_systematic
+; ?
+;
+_chemical_name_common             ?
+_chemical_formula_moiety          ?
+_chemical_formula_structural      ?
+_chemical_formula_analytical      ?
+_chemical_melting_point           ?
+_chemical_compound_source         ?       # for minerals and
+                                          # natural products
+_symmetry_space_group_name_Hall   ?
+
+_exptl_crystal_F_000               ?
+_exptl_crystal_density_diffrn      ?
+_exptl_crystal_density_meas        ?
+_exptl_crystal_density_method      ?
+
+_cell_measurement_temperature     ?
+
+_cell_special_details
+; ?
+;
+
+_geom_special_details             ?
+
+# The following item identifies the program(s) used (if appropriate).
+_computing_structure_solution     ?
+
+#==============================================================================
+
+# 8. Phase information from GSAS
+
+_pd_phase_name
+                   "from C:/GSAS/MyWork/SrNaFeAs/Base/11bm/7.cif"
+_cell_length_a                         5.56067000
+_cell_length_b                         5.54771583
+_cell_length_c                         12.3350210
+_cell_angle_alpha                      90.0
+_cell_angle_beta                       90.0
+_cell_angle_gamma                      90.0
+_cell_volume                           373.101(6)
+_symmetry_cell_setting                 orthorhombic
+_symmetry_space_group_name_H-M         "F m m m"
+loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
+       1 +x,+y,+z
+       2 -x,+y,+z
+       3 +x,-y,+z
+       4 -x,-y,+z
+      -1 -x,-y,-z
+      -2 +x,-y,-z
+      -3 -x,+y,-z
+      -4 +x,+y,-z
+     101 +x,+y+1/2,+z+1/2
+     102 -x,+y+1/2,+z+1/2
+     103 +x,-y+1/2,+z+1/2
+     104 -x,-y+1/2,+z+1/2
+    -101 -x,-y+1/2,-z+1/2
+    -102 +x,-y+1/2,-z+1/2
+    -103 -x,+y+1/2,-z+1/2
+    -104 +x,+y+1/2,-z+1/2
+     201 +x+1/2,+y,+z+1/2
+     202 -x+1/2,+y,+z+1/2
+     203 +x+1/2,-y,+z+1/2
+     204 -x+1/2,-y,+z+1/2
+    -201 -x+1/2,-y,-z+1/2
+    -202 +x+1/2,-y,-z+1/2
+    -203 -x+1/2,+y,-z+1/2
+    -204 +x+1/2,+y,-z+1/2
+     301 +x+1/2,+y+1/2,+z
+     302 -x+1/2,+y+1/2,+z
+     303 +x+1/2,-y+1/2,+z
+     304 -x+1/2,-y+1/2,+z
+    -301 -x+1/2,-y+1/2,-z
+    -302 +x+1/2,-y+1/2,-z
+    -303 -x+1/2,+y+1/2,-z
+    -304 +x+1/2,+y+1/2,-z
+
+# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
+
+
+loop_
+      _atom_site_type_symbol
+      _atom_site_label
+      _atom_site_fract_x
+      _atom_site_fract_y
+      _atom_site_fract_z
+      _atom_site_occupancy
+      _atom_site_thermal_displace_type
+      _atom_site_U_iso_or_equiv
+      _atom_site_symmetry_multiplicity
+Sr
+Sr1     0.0          0.0          0.0          1.0       Uiso   0.00521(25)   4
+Fe
+Fe1     0.25         0.25         0.25         1.0        Uiso   0.00111(7)    8
+As
+As1     0.0          0.0          0.36046(9)   1.0        Uiso   0.00132(12)   8
+
+loop_ _atom_type_symbol
+      _atom_type_number_in_cell
+                   Sr  4.0
+                   Fe  8.0
+                   As  8.0
+
+# If you change Z, be sure to change all 3 of the following
+_chemical_formula_sum                  "As Fe Na0.14 Sr0.35"
+_chemical_formula_weight               165.21
+_cell_formula_units_Z                  8
+
+# MOLECULAR GEOMETRY
+
+loop_
+      _geom_bond_atom_site_label_1
+      _geom_bond_atom_site_label_2
+      _geom_bond_distance
+      _geom_bond_site_symmetry_1
+      _geom_bond_site_symmetry_2
+      _geom_bond_publ_flag
+   ?   ?   ?   ?   ?   ?
+
+loop_
+      _geom_angle_atom_site_label_1
+      _geom_angle_atom_site_label_2
+      _geom_angle_atom_site_label_3
+      _geom_angle
+      _geom_angle_site_symmetry_1
+      _geom_angle_site_symmetry_2
+      _geom_angle_site_symmetry_3
+      _geom_angle_publ_flag
+   ?   ?   ?   ?   ?   ?   ?   ?
+#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif
new file mode 100644
index 0000000..1d4eb8a
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif
@@ -0,0 +1,105 @@
+#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_192300-ICSD
+_database_code_ICSD 192300
+_audit_creation_date 2015-02-01
+_chemical_name_systematic 'Barium sodium iron arsenide (0.7/0.3/2/2)'
+_chemical_formula_structural '(Ba0.7 Na0.3) Fe2 As2'
+_chemical_formula_sum 'As2 Ba0.7 Fe2 Na0.3'
+_chemical_name_structure_type BaZn2P2
+_exptl_crystal_density_diffrn 6.07
+_cell_measurement_temperature 4.
+_publ_section_title
+'Structural, magnetic, and superconducting properties of Ba1-x Nax Fe2 As2'
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 2013 88
+094510-1 094510-8 PRBMDO
+loop_
+_publ_author_name
+'Avci, S.'
+'Allred, J.M.'
+'Chmaissem, O.'
+'Chung, D.Y.'
+'Rosenkranz, S.'
+'Schlueter, J.A.'
+'Claus, H.'
+'Daoud-Aladine, A.'
+'Khalyavin, D.D.'
+'Manuel, P.'
+'Llobet, A.'
+'Suchomel, M.R.'
+'Kanatzidis, M.G.'
+'Osborn, R.'
+_cell_length_a 3.93(2)
+_cell_length_b 3.93(2)
+_cell_length_c 12.37(6)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 199.57
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_Int_Tables_number 139
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'y, x, -z'
+2 '-y, -x, -z'
+3 '-y, x, -z'
+4 'y, -x, -z'
+5 '-x, y, -z'
+6 'x, -y, -z'
+7 'x, y, -z'
+8 '-x, -y, -z'
+9 '-y, -x, z'
+10 'y, x, z'
+11 'y, -x, z'
+12 '-y, x, z'
+13 'x, -y, z'
+14 '-x, y, z'
+15 '-x, -y, z'
+16 'x, y, z'
+17 'y+1/2, x+1/2, -z+1/2'
+18 '-y+1/2, -x+1/2, -z+1/2'
+19 '-y+1/2, x+1/2, -z+1/2'
+20 'y+1/2, -x+1/2, -z+1/2'
+21 '-x+1/2, y+1/2, -z+1/2'
+22 'x+1/2, -y+1/2, -z+1/2'
+23 'x+1/2, y+1/2, -z+1/2'
+24 '-x+1/2, -y+1/2, -z+1/2'
+25 '-y+1/2, -x+1/2, z+1/2'
+26 'y+1/2, x+1/2, z+1/2'
+27 'y+1/2, -x+1/2, z+1/2'
+28 '-y+1/2, x+1/2, z+1/2'
+29 'x+1/2, -y+1/2, z+1/2'
+30 '-x+1/2, y+1/2, z+1/2'
+31 '-x+1/2, -y+1/2, z+1/2'
+32 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Sr2+ 2
+Na1+ 1
+Fe2+ 2.15
+As3- -3
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Sr1 Sr 2 a 0 0 0 0.5 1. 0
+Fe1 Fe 4 d 0 0.5 0.25 0.5 1. 0
+As1 As 4 e 0 0 0.360(17) 0.5 1. 0
+#End of TTdata_192300-ICSD
diff --git a/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
new file mode 100644
index 0000000..b7d03e5
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
@@ -0,0 +1,394 @@
+"""Please see notes in Chapter 8 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from SrFe2As2.  It is the same refinement as is done using
+PDFgui in this chapter of the book, only this time using Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+try:
+    from bg_mpl_stylesheets.bg_mpl_stylesheet import bg_mpl_style
+
+    plt.style.use(bg_mpl_style)
+except ImportError:
+    pass
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID_BASE = "Fit_SrFe2As2_"
+
+# 4: Specify the names of the input PDF and cif files.
+GR_NAME_BASE = "SrFe2As2_"
+CIF_NAME_BASE = GR_NAME_BASE
+
+
+# Experimental PDF Config ######################
+# 6: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+# Note here, we do our fitting over a coarser r-step to speed things up.
+PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.07
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 7: In this case, initial values for the tetragonal lattice
+# parameters and ADPs will be taken directly from the .cif
+# structure, so we don't need to specify them here.
+SCALE_I = 0.4
+DELTA2_I = 1.6
+
+# 8: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP_I = 0.0349
+QBROAD_I = 0.0176
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+# These are options to make the 'least_squares' function a bit
+# less picky about when we have reached a converged fit
+OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4}
+
+# This flag turns off showing the plot between each temperature step.
+# If we turn this on, the script will wait for you to close the plot
+# between each temperature step.
+SHOW_PLOT = False
+
+
+# Functions that will carry out the refinement ##################
+# 9: We define a function 'make_recipe' to make the recipe that the
+# fit will follow.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 9: Create a CIF file parsing object, and use it to parse out
+    # relevant info and load the structure in the CIF file. This
+    # includes the space group of the structure. We need this so we
+    # can constrain the structure parameters later on.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 10: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 11: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 12: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run your
+    # refinement in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 13: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 14: Set an equation, based on your PDF generators. This is
+    # again a simple case, with only a scale and a single PDF generator.
+    contribution.setEquation("s1*G1")
+
+    # 15: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 16: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP_I
+    generator_crystal1.qbroad.value = QBROAD_I
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 17: Add, initialize, and tag the scale variable.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 18: Use the srfit function constrainAsSpaceGroup to constrain
+    # the lattice, ADP parameters, and atomic positions according to
+    # the space group.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+    for par in spacegroupparams.latpars:
+        recipe.addVar(par, fixed=False, tag="lat")
+    for par in spacegroupparams.adppars:
+        recipe.addVar(par, fixed=False, tag="adp")
+    for par in spacegroupparams.xyzpars:
+        recipe.addVar(par, fixed=False, tag="xyz")
+
+    # 19: Add delta, but not instrumental parameters to Fit Recipe.
+    recipe.addVar(
+        generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    return recipe
+
+    # End of function
+
+
+# 20: We create a useful function 'plot_results' for writing a plot
+# of the fit to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    if SHOW_PLOT:
+        plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 21: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using 'python
+    file.py' in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # 22: Search our data path for all the .gr files matching a pattern
+    data_files = list(DPATH.glob(f"*{GR_NAME_BASE}*.gr"))
+
+    # 23: Parse out the temperature from each file name.
+    temps = [t.stem for t in data_files]
+    temps = [t.split("_")[1].strip("K") for t in temps]
+    temps = [int(t) for t in temps]
+
+    # 24: We should sort our data files and temperatures in some
+    # meaningful way!
+    temps, data_files = zip(*sorted(zip(temps, data_files), reverse=True))
+
+    # 25: Search our data path for all the .cif files matching a pattern
+    cif_files = list(DPATH.glob(f"*{CIF_NAME_BASE}*.cif"))
+
+    # 26: Since we want to test two different structures, we will loop on each
+    # .cif file we've found
+    for cif in cif_files:
+        # 27: Here we load in the cif file, and get a string that represents
+        # the structure.
+        # Specifically, the short space group name. We need to replace any
+        # "/" with something else, as this will cause issues with naming.
+        p_cif = getParser("cif")
+        p_cif.parseFile(str(cif))
+        stru_type = p_cif.spacegroup.short_name.replace("/", "_on_")
+
+        # 28: We make our recipe with the first temperature/PDF file
+        # on the list.
+        recipe = make_recipe(str(cif), data_files[0])
+
+        # Tell the Fit Recipe we want to write the maximum amount of
+        # information to the terminal during fitting.
+        recipe.fithooks[0].verbose = 3
+
+        # 29: Inside our loop on the different structure files,
+        # we will also loop over all the temperatures and PDF files.
+        for file, temp in zip(data_files, temps):
+            # 30: We are going to programmatically create a name for our fit,
+            # Which will include the temperature as well as the structure type.
+            basename = f"{FIT_ID_BASE}{stru_type}_{temp}K"
+            print(basename)
+
+            # 31: For each temperature, we will need to create a new profile,
+            # set this profile in our recipe, and then tell this profile which
+            # range to
+            # fit over.
+            profile = Profile()
+            parser = PDFParser()
+            parser.parseFile(file)
+            profile.loadParsedData(parser)
+            recipe.crystal.setProfile(profile)
+            recipe.crystal.profile.setCalculationRange(
+                xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
+            )
+
+            # 32: As before, we fix all parameters, create a list of tags and,
+            # loop over them refining sequentially.
+            recipe.fix("all")
+            tags = ["lat", "scale", "adp", "xyz", "d2", "all"]
+            for tag in tags:
+                recipe.free(tag)
+                least_squares(
+                    recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS
+                )
+
+            # 33: Write the fitted data to a file.
+            profile = recipe.crystal.profile
+            profile.savetxt(fitdir / f"{basename}.fit")
+
+            # 34: Print the fit results to the terminal.
+            res = FitResults(recipe)
+            res.printResults()
+
+            # 35: Write the fit results to a file.
+            header = "crystal_HF.\n"
+            res.saveResults(resdir / f"{basename}.res", header=header)
+
+            # 36: Write a plot of the fit to a (pdf) file.
+            plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-1.gr b/docs/examples/ch08NPRefinement/data/CdSe-1.gr
new file mode 100644
index 0000000..b533717
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-1.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0.000000000000000000e+00 0.000000000000000000e+00
+1.000000000000000021e-02 7.178627345070223622e-04
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-2.gr b/docs/examples/ch08NPRefinement/data/CdSe-2.gr
new file mode 100644
index 0000000..236aa25
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-2.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-3.gr b/docs/examples/ch08NPRefinement/data/CdSe-3.gr
new file mode 100644
index 0000000..bbe13db
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-3.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-4.gr b/docs/examples/ch08NPRefinement/data/CdSe-4.gr
new file mode 100644
index 0000000..0264c17
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-4.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
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+4.992999999999999972e+01 4.241724077506390297e-04
+4.993999999999999773e+01 8.468645615082300102e-04
+4.995000000000000284e+01 1.232203494803204560e-03
+4.996000000000000085e+01 1.564739539227073904e-03
+4.996999999999999886e+01 1.843103354889956847e-03
+4.998000000000000398e+01 2.054146492911863419e-03
+4.999000000000000199e+01 2.192565139272937419e-03
+5.000000000000000000e+01 2.262162251464321008e-03
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif b/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif
new file mode 100644
index 0000000..18b06a8
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif
@@ -0,0 +1,37 @@
+data_41491-ICSD
+_audit_creation_method         'generated by CrystalMaker X for macOS'
+_cell_length_a                   4.3
+_cell_length_b                   4.3
+_cell_length_c                   7.0
+_cell_angle_alpha               90.000000
+_cell_angle_beta                90.000000
+_cell_angle_gamma              120.000000
+
+_symmetry_space_group_name_H-M     'P 63 m c'
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'-y,+x-y,+z'
+'-x+y,-x,+z'
+'-x,-y,1/2+z'
+'+y,-x+y,1/2+z'
+'+x-y,+x,1/2+z'
+'-y,-x,+z'
+'-x+y,+y,+z'
+'+x,+x-y,+z'
+'+y,+x,1/2+z'
+'+x-y,-y,1/2+z'
+'-x,-x+y,1/2+z'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+ Cd1  Cd	0.66667  0.33333  0.0	0.005	Uiso	1
+ Se1  Se	0.66667  0.33333  0.375	0.005	Uiso	1
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif b/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif
new file mode 100644
index 0000000..b78fa43
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif
@@ -0,0 +1,121 @@
+data_41528-ICSD
+_audit_creation_method         'generated by CrystalMaker X for macOS'
+_cell_length_a                   6.1
+_cell_length_b                   6.1
+_cell_length_c                   6.1
+_cell_angle_alpha               90.000000
+_cell_angle_beta                90.000000
+_cell_angle_gamma               90.000000
+
+_symmetry_space_group_name_H-M     'F -4 3 m'
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+z,+x,+y'
+'+y,+z,+x'
+'-y,+x,-z'
+'-x,+z,-y'
+'-z,+y,-x'
+'+x,-y,-z'
+'+z,-x,-y'
+'+y,-z,-x'
+'-y,-x,+z'
+'-x,-z,+y'
+'-z,-y,+x'
+'-x,+y,-z'
+'-z,+x,-y'
+'-y,+z,-x'
+'+y,+x,+z'
+'+x,+z,+y'
+'+z,+y,+x'
+'-x,-y,+z'
+'-z,-x,+y'
+'-y,-z,+x'
+'+y,-x,-z'
+'+x,-z,-y'
+'+z,-y,-x'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+ Cd1  Cd	0.0	0.0	0.0	0.005	Uiso	1
+ Se1  Se	0.25	0.25	0.25	0.005	Uiso	1
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-bulk.gr b/docs/examples/ch08NPRefinement/data/CdSe-bulk.gr
new file mode 100644
index 0000000..a5803a8
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-bulk.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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+4.984000000000000341e+01 1.384169570897383732e-02
+4.985000000000000142e+01 1.429946188943833144e-02
+4.985999999999999943e+01 1.500362159260990209e-02
+4.987000000000000455e+01 1.594446877817545793e-02
+4.988000000000000256e+01 1.708367389566049777e-02
+4.989000000000000057e+01 1.836028757951458160e-02
+4.989999999999999858e+01 1.974311627445732645e-02
+4.991000000000000369e+01 2.117310284147461488e-02
+4.992000000000000171e+01 2.260299166534521231e-02
+4.992999999999999972e+01 2.397399673331264414e-02
+4.993999999999999773e+01 2.524927387546706606e-02
+4.995000000000000284e+01 2.638278249140924708e-02
+4.996000000000000085e+01 2.731555910408501459e-02
+4.996999999999999886e+01 2.804174021044677015e-02
+4.998000000000000398e+01 2.850993051197444478e-02
+4.999000000000000199e+01 2.869789121261474146e-02
+5.000000000000000000e+01 2.861796716487332096e-02
diff --git a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
new file mode 100644
index 0000000..2200179
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
@@ -0,0 +1,668 @@
+"""Please see notes in Chapter 9 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of various
+measured PDFs from CdSe nanoparticles.  It is the same refinements as
+are done using PDFgui in this chapter of the book, only this time using
+Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.pdf.characteristicfunctions import sphericalCF
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID_BASE = "Fit_CdSe"
+
+# 4: Specify the names of the input PDF file.
+GR_NAME_SEARCH_STRING = "CdSe"
+
+# 5: Specify the filename for the structure we'd like to use.
+STRU_FILE_SEARCH_STRING = GR_NAME_SEARCH_STRING
+
+
+# Experimental PDF Config ######################
+# 6: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 0.5
+PDF_RMAX = 40
+PDF_RSTEP = 0.01
+QMAX = 19
+QMIN = 1.0
+
+# PDF initialize refinable variables #############
+# 7: In this case, initial values for the lattice parameters
+# and ADPs, for both phases, will be taken directly from
+# the .cif structures.
+SCALE_I = 0.1
+DELTA2_I = 5
+PSIZE_I = 40
+UISO_I = 0.01
+SCALE_PHASE_I = 0.50
+DATA_SCALE_I = SCALE_I
+
+
+# 8: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP = 0.058
+QBROAD = 0.0
+
+RUN_PARALLEL = False
+OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4}
+SHOW_PLOT = False
+
+
+# Functions that will carry out the refinement ##################
+# 9: Make the recipe that the fit will follow.
+# Here we create a function to make a recipe designed to fit our
+# data using one phase.
+def make_recipe_one_phase(cif_path, dat_path, adp_iso=True):
+    """Creates and returns a Fit Recipe object using just one phase.
+
+    Parameters
+    ----------
+    cif_path :  string, The location and filename of the structure
+                XYZ file to load
+    dat_path :  string, The full path to the PDF data to be fit.
+    adp_iso :   bool, specifying if ADPs are isotropic (True) or
+                anisotropic (False).
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname
+                and structure path provided.
+    """
+    # 10: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 11: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 12: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 13: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run
+    # your refinement in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+            ncpu = int(np.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages "
+                "for parallelization"
+            )
+
+    # 14: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 15: Set an equation, based on your PDF generators.
+    # Here we add an extra layer of complexity, incorporating
+    # "f" int our equation. This new term
+    # incorporates damping to our PDF to model the effect of
+    # finite crystallite size.
+    # In this case we use a function which models a spherical NP.
+    contribution.registerFunction(sphericalCF, name="f")
+    contribution.setEquation("s1*G1*f")
+
+    # 16: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP
+    generator_crystal1.qbroad.value = QBROAD
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 18: Add, initialize, and tag variables in the Fit Recipe object.
+    # In this case we also add psize, which is the NP size.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+    recipe.addVar(contribution.psize, PSIZE_I, tag="psize")
+    recipe.addVar(
+        generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    # 19: Now, we want to have one behavior if we desire isotropic ADPs
+    # and another behavior if we desire anistropic ADPs. To achieve this we
+    # use our 'adp_iso' argument and an 'if..else' statement.
+    if adp_iso:
+        # 20: We explicitly want to tell our structure to not allow anisotropy.
+        # We pass in the boolean 'False' to the anisotropy attribute
+        # of the structure.
+        stru1.anisotropy = False
+        # 21: Use the srfit function constrainAsSpaceGroup to constrain
+        # the lattice and atomic positions according to the space group.
+        # Note we do not include ADPs in the following.
+        spacegroupparams = constrainAsSpaceGroup(
+            generator_crystal1.phase, sg, constrainadps=False
+        )
+
+        for par in spacegroupparams.latpars:
+            recipe.addVar(par, fixed=False, tag="lat")
+        for par in spacegroupparams.xyzpars:
+            recipe.addVar(par, fixed=False, tag="xyz")
+
+        # 22: We create the variables of isotropic ADP and assign the initial
+        # value to them,
+        # specified above. In this portion of the 'if' statement, we use
+        # isotropic ADP for all atoms
+        cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp")
+        se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp")
+
+        # 23: For all atoms in the structure model, we constrain their
+        # Uiso according to their species.
+        atoms = generator_crystal1.phase.getScatterers()
+        for atom in atoms:
+            if atom.element == "Cd":
+                recipe.constrain(atom.Uiso, cd_uiso)
+            elif atom.element == "Se":
+                recipe.constrain(atom.Uiso, se_uiso)
+
+    # 24: Now, we want to have one behavior if we desire isotropic ADPs
+    # and another behavior if we desire anistropic ADPs. To achieve this we
+    # use our 'adp_iso' argument and an 'if..else' statement.
+    else:
+        # 25: We explicitly want to tell our structure to allow anisotropy.
+        # We pass in the boolean 'True' to the anisotropy attribute of
+        # the structure.
+        stru1.anisotropy = True
+
+        # 26: Use the srfit function constrainAsSpaceGroup to constrain
+        # the lattice and atomic positions according to the space group.
+        # Note we do include ADPs in the following.
+        spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+
+        for par in spacegroupparams.latpars:
+            recipe.addVar(par, fixed=False, tag="lat")
+        for par in spacegroupparams.adppars:
+            recipe.addVar(par, fixed=False, tag="adp")
+        for par in spacegroupparams.xyzpars:
+            recipe.addVar(par, fixed=False, tag="xyz")
+
+    # 27: Return the Fit Recipe object to be optimized
+    return recipe
+
+    # End of function
+
+
+# 28: Make the recipe that the fit will follow.
+# Here we create a second function to make a recipe designed to fit our
+# data using two phases.
+def make_recipe_two_phase(cif_path1, cif_path2, dat_path):
+    """Creates and returns a Fit Recipe object using two phases.
+
+    Parameters
+    ----------
+    cif_path1 :  string, The location and filename of the first structure
+                 cif file to load
+    cif_path2 :  string, The location and filename of the second structure
+                 cif file to load
+    dat_path :   string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the dat_path
+                and structure paths provided.
+    """
+    # 29: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name for the first structure.
+    p_cif1 = getParser("cif")
+    stru1 = p_cif1.parseFile(cif_path1)
+    sg1 = p_cif1.spacegroup.short_name
+
+    # 30: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name for the second structure.
+    p_cif2 = getParser("cif")
+    stru2 = p_cif2.parseFile(cif_path2)
+    sg2 = p_cif2.spacegroup.short_name
+
+    # 31: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 32: Create a PDF Generator object for a periodic structure model
+    # of phase 1.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 33: Create a PDF Generator object for a periodic structure model
+    # of phase 2.
+    generator_crystal2 = PDFGenerator("G2")
+    generator_crystal2.setStructure(stru2, periodic=True)
+
+    # 33: Make convenient lists of the generators and space group names
+    generators = [generator_crystal1, generator_crystal2]
+    sgs = [sg1, sg2]
+
+    # 34: Create a Fit Contribution objects, one for each phase. This is new,
+    # as we need to tell the Fit Contribution about BOTH the phase
+    # represented by "generator_crystal1" AND the phase represented
+    # by "generator_crystal2".
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+    contribution.addProfileGenerator(generator_crystal2)
+
+    # If you have a multi-core computer (you probably do), run your refinement
+    # in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+            ncpu = int(np.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages "
+                "for parallelization"
+            )
+
+    # 35: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 36: Set an equation, based on your PDF generators. Here we add an
+    # extra layer of complexity, incorporating "f" int our equation.
+    # This new term incorporates damping to our PDF to model the
+    # effect of finite crystallite size.
+    # In this case we use a function which models a spherical NP.
+    # We use the same function for each phase.
+    contribution.registerFunction(sphericalCF, name="f")
+    contribution.setEquation("data_scale*(s1*G1*f + (1.0-s1)*G2*f)")
+
+    # 37: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 38: Add, initialize, and tag both scale parameters, the crystal size
+    # parameter,
+    # and a correlated motion parameter. We will use one correlated motion
+    # parameter across both phases.
+    recipe.addVar(contribution.s1, SCALE_PHASE_I, tag="phase_scale")
+    recipe.addVar(contribution.data_scale, DATA_SCALE_I, tag="scale")
+    recipe.addVar(contribution.psize, PSIZE_I, tag="psize")
+    delta2 = recipe.newVar("Delta2", value=DELTA2_I, tag="d2")
+
+    # 39: restrain our new parameters.
+    recipe.restrain("data_scale", lb=0.0, scaled=True, sig=0.00001)
+
+    recipe.restrain("s1", lb=0.0, ub=1.0, scaled=True, sig=0.00001)
+
+    recipe.restrain("psize", lb=0.0, scaled=True, sig=0.00001)
+
+    # 40: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP
+    generator_crystal1.qbroad.value = QBROAD
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 41: We create the variables of ADP and assign the initial value to them,
+    # specified above. In this example, we use isotropic ADP for all atoms.
+    # We will use these across both phases
+    cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp")
+    se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp")
+
+    # 42: Now, we loop over our list of generators and space groups
+    for generator, sg in zip(generators, sgs):
+        # 43: The minus sign '-' will cause problems in parameter naming, so
+        # we should remove it.
+        sg_clean = sg.replace("-", "")
+
+        # 44: constrain the delta2 parameter of each generator according to
+        # our parameter
+        recipe.constrain(generator.delta2, delta2)
+
+        # 45: turn off anisotropy
+        generator.phase.stru.anisotropy = False
+
+        # 46: Use the srfit function constrainAsSpaceGroup to constrain
+        # the lattice, ADP parameters, and atomic positions according to the
+        # space group.
+        spacegroupparams = constrainAsSpaceGroup(
+            generator.phase, sg, constrainadps=False
+        )
+
+        for par in spacegroupparams.latpars:
+            recipe.addVar(
+                par,
+                name=f"{par.name}_phase_{sg_clean}",
+                fixed=False,
+                tag="lat",
+            )
+        for par in spacegroupparams.xyzpars:
+            recipe.addVar(
+                par,
+                name=f"{par.name}_phase_{sg_clean}",
+                fixed=False,
+                tag="xyz",
+            )
+
+        # 47: We do not use the ADP portion of spacegroupparams, instead we
+        # add isotropic ADPs. We use one set across both phases.
+        atoms = generator.phase.getScatterers()
+        for atom in atoms:
+            if atom.element == "Cd":
+                recipe.constrain(atom.Uiso, cd_uiso)
+            elif atom.element == "Se":
+                recipe.constrain(atom.Uiso, se_uiso)
+
+    # 48: Return the Fit Recipe object to be optimized
+    return recipe
+
+    # End of function
+
+
+# We create a useful function 'plot_results' for writing a plot of the fit
+# to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    if SHOW_PLOT:
+        plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 49: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # 50: Search our data path for all the .gr files matching a pattern
+    # and parse out an identifying string from each file name.
+    data_files = list(DPATH.glob(f"*{GR_NAME_SEARCH_STRING}*.gr"))
+    data_ids = [ff.stem.split("-")[-1] for ff in data_files]
+
+    # 51: Search our data path for all the .cif files matching a pattern
+    # and parse out an identifying string from each file name.
+    stru_files = list(DPATH.glob(f"*{STRU_FILE_SEARCH_STRING}*.cif"))
+    stru_names = [ff.stem.split("-")[-1] for ff in stru_files]
+
+    # 52: We want to handle both isotropic and anisotropic ADP constraints,
+    # so we create a list of strings to keep track of which case we are
+    # working on
+    adp_names = ["isotropic", "anisotropic"]
+
+    # 53: We want to loop on all the PDF data files we found, and their
+    # associated identifying string.
+    for data_file, data_id in zip(data_files, data_ids):
+
+        # 54: We are going to programmatically create a name for our fit,
+        # which will include the root base name we chose at the beginning
+        # of the script, as well as identifying string parsed out from
+        # the PDF data file.
+        basename = f"{FIT_ID_BASE}_{data_id}_two_phase"
+        print(basename)
+
+        # 55: We call our two phase make recipe function to build our recipe.
+        # We do this outside our loop on structure files, because we need to
+        # include both our structure files here.
+        recipe = make_recipe_two_phase(
+            str(stru_files[0]), str(stru_files[1]), str(data_file)
+        )
+
+        # 56: As before, we fix all parameters, create a list of tags and,
+        # loop over them refining sequentially.
+        recipe.fix("all")
+        recipe.fithooks[0].verbose = 3
+        tags = ["scale", "psize", "lat", "adp", "d2", "phase_scale", "all"]
+        for tag in tags:
+            recipe.free(tag)
+            least_squares(
+                recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS
+            )
+
+        # 57: Write the fitted data to a file.
+        profile = recipe.crystal.profile
+        profile.savetxt(fitdir / f"{basename}.fit")
+
+        # 58: Print the fit results to the terminal.
+        res = FitResults(recipe)
+        res.printResults()
+
+        # 59: Write the fit results to a file.
+        header = "crystal_HF.\n"
+        res.saveResults(resdir / f"{basename}.res", header=header)
+
+        # 60: Write a plot of the fit to a (pdf) file.
+        plot_results(recipe, figdir / basename)
+
+        # 61: Now we loop on every structure file we found as well as
+        # the identifying string we parsed from each file name.
+        for stru_file, stru_name in zip(stru_files, stru_names):
+            # 62: We loop over all type pf ADP symmetry constraints.
+            for adp_symm in adp_names:
+
+                # 63: We are going to programmatically create a name for our
+                # fit, which will include the root base name we chose at the
+                # beginning of the script, the identifying string parsed out
+                # from the PDF data file, the structure we are using, and
+                # whether we are working in with isotropic or anisotropic
+                # constraints on our ADPs.
+                basename = (
+                    f"{FIT_ID_BASE}_{data_id}_{stru_name}_{adp_symm}_ADPs"
+                )
+                print(basename)
+
+                # 64: We call our single phase make recipe function to build
+                # our recipe. We do this inside our loop on structure files,
+                # so we we test each structure file separately.
+                # We also have a simple logic evaluation to decide what boolean
+                # to pass to our new 'adp_symm' argument.
+                recipe = make_recipe_one_phase(
+                    str(stru_file),
+                    str(data_file),
+                    True if adp_symm == "isotropic" else False,
+                )
+
+                # 65: In some cases, the symmetry of the space group means that
+                # isotropic and anisotropic constraints on our ADPs yield
+                # essentially equivalent models. here, we check to see if all
+                # the ADP parameters in our fit are isotropic,
+                # and if we are attempting to use anisotropic, we skip the
+                # fitting.
+                recipe.fix("all")
+                recipe.free("adp")
+                if (
+                    np.all(["iso" in par for par in recipe.getNames()])
+                    and adp_symm == "anisotropic"
+                ):
+                    continue
+
+                # 66: As before, we fix all parameters, create a list of
+                # tags and, loop over them refining sequentially.
+                recipe.fix("all")
+                recipe.fithooks[0].verbose = 3
+                tags = ["scale", "psize", "lat", "adp", "d2", "all"]
+                for tag in tags:
+                    recipe.free(tag)
+                    least_squares(
+                        recipe.residual,
+                        recipe.values,
+                        x_scale="jac",
+                        **OPTI_OPTS,
+                    )
+
+                # 67: Write the fitted data to a file.
+                profile = recipe.crystal.profile
+                profile.savetxt(fitdir / f"{basename}.fit")
+
+                # 68: Print the fit results to the terminal.
+                res = FitResults(recipe)
+                res.printResults()
+
+                # 69: Write the fit results to a file.
+                header = "crystal_HF.\n"
+                res.saveResults(resdir / f"{basename}.res", header=header)
+
+                # 70: Write a plot of the fit to a (pdf) file.
+                plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch11ClusterXYZ/data/CdSe.gr b/docs/examples/ch11ClusterXYZ/data/CdSe.gr
new file mode 100644
index 0000000..e1d58f3
--- /dev/null
+++ b/docs/examples/ch11ClusterXYZ/data/CdSe.gr
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diff --git a/docs/examples/ch11ClusterXYZ/data/CdSe.xyz b/docs/examples/ch11ClusterXYZ/data/CdSe.xyz
new file mode 100644
index 0000000..d6b5f43
--- /dev/null
+++ b/docs/examples/ch11ClusterXYZ/data/CdSe.xyz
@@ -0,0 +1,93 @@
+91
+Cd56Se35
+Cd    0.000000    3.038500    3.038500
+Se    1.519250    4.557750    4.557750
+Cd    3.038500    3.038500    6.077000
+Cd    3.038500    6.077000    3.038500
+Cd    0.000000    6.077000    6.077000
+Se    4.557750    4.557750    7.596250
+Se    4.557750    7.596250    4.557750
+Cd    6.077000    6.077000    6.077000
+Se    1.519250    7.596250    7.596250
+Cd    6.077000    3.038500    9.115500
+Cd    6.077000    9.115500    3.038500
+Cd    3.038500    6.077000    9.115500
+Cd    3.038500    9.115500    6.077000
+Cd    0.000000    9.115500    9.115500
+Se    7.596250    7.596250    7.596250
+Se    4.557750   10.634800    7.596250
+Se    4.557750    7.596250   10.634800
+Se    7.596250    4.557750   10.634800
+Se    7.596250   10.634800    4.557750
+Cd    6.077000    9.115500    9.115500
+Cd    9.115500    6.077000    9.115500
+Cd    9.115500    9.115500    6.077000
+Cd    6.077000    6.077000   12.154000
+Cd    6.077000   12.154000    6.077000
+Se    1.519250   10.634800   10.634800
+Cd    9.115500   12.154000    3.038500
+Cd    3.038500   12.154000    9.115500
+Cd    3.038500    9.115500   12.154000
+Cd    9.115500    3.038500   12.154000
+Se   10.634800   10.634800    7.596250
+Se   10.634800    7.596250   10.634800
+Se    7.596250   10.634800   10.634800
+Cd    0.000000   12.154000   12.154000
+Se    7.596250    7.596250   13.673200
+Se    7.596250   13.673200    7.596250
+Cd   12.154000    9.115500    9.115500
+Cd    9.115500   12.154000    9.115500
+Cd    9.115500    9.115500   12.154000
+Se    4.557750   10.634800   13.673200
+Se   10.634800    4.557750   13.673200
+Se    4.557750   13.673200   10.634800
+Se   10.634800   13.673200    4.557750
+Cd    6.077000   12.154000   12.154000
+Cd   12.154000    6.077000   12.154000
+Cd   12.154000   12.154000    6.077000
+Cd    6.077000    9.115500   15.192500
+Cd    6.077000   15.192500    9.115500
+Cd    9.115500    6.077000   15.192500
+Cd    9.115500   15.192500    6.077000
+Se    1.519250   13.673200   13.673200
+Cd   12.154000    3.038500   15.192500
+Cd   12.154000   15.192500    3.038500
+Cd    3.038500   12.154000   15.192500
+Cd    3.038500   15.192500   12.154000
+Se   10.634800   10.634800   13.673200
+Se   10.634800   13.673200   10.634800
+Se   13.673200   10.634800   10.634800
+Se    7.596250   13.673200   13.673200
+Se   13.673200    7.596250   13.673200
+Se   13.673200   13.673200    7.596250
+Cd   12.154000   12.154000   12.154000
+Se   10.634800    7.596250   16.711800
+Se    7.596250   10.634800   16.711800
+Se    7.596250   16.711800   10.634800
+Se   10.634800   16.711800    7.596250
+Cd    0.000000   15.192500   15.192500
+Cd   12.154000    9.115500   15.192500
+Cd   12.154000   15.192500    9.115500
+Cd    9.115500   12.154000   15.192500
+Cd   15.192500   12.154000    9.115500
+Cd    9.115500   15.192500   12.154000
+Cd   15.192500    9.115500   12.154000
+Se    4.557750   16.711800   13.673200
+Se    4.557750   13.673200   16.711800
+Se   13.673200    4.557750   16.711800
+Se   13.673200   16.711800    4.557750
+Cd    6.077000   15.192500   15.192500
+Cd   15.192500    6.077000   15.192500
+Cd    9.115500   18.231001    9.115500
+Cd   15.192500   15.192500    6.077000
+Cd    9.115500    9.115500   18.231001
+Cd    6.077000   12.154000   18.231001
+Cd    6.077000   18.231001   12.154000
+Cd   12.154000    6.077000   18.231001
+Cd   12.154000   18.231001    6.077000
+Se    1.519250   16.711800   16.711800
+Cd    3.038500   18.231001   15.192500
+Cd   15.192500   18.231001    3.038500
+Cd    3.038500   15.192500   18.231001
+Cd   15.192500    3.038500   18.231001
+Cd    0.000000   18.231001   18.231001
diff --git a/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
new file mode 100644
index 0000000..316948b
--- /dev/null
+++ b/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
@@ -0,0 +1,304 @@
+# Please see notes in Chapter 12 of the "PDF to the People" book for further
+# explanation of the code.
+#
+# This Diffpy-CMI script will carry out a discrete structural refinement of
+# a measured PDF from atomically precise CdSe quantum dots using the Debye
+# PDF Generator
+#
+# 1: Import packages that we will need
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import DebyePDFGenerator, PDFParser
+from diffpy.structure import Structure
+
+# Config ##############################
+# 2: Give a file path to where your PDF (.gr) and structure (.cif) files are
+# located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement, similar
+# to what you would name a fit tree in PDFGui.
+FIT_ID = "CdSe_discrete"
+
+# 4: Specify the names of the input PDF and XYZ files.
+GR_NAME = "CdSe.gr"
+XYZ_NAME = "CdSe.xyz"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 20
+PDF_RSTEP = 0.01
+QMAX = 20
+QMIN = 1.0
+
+# PDF initialize refinable variables #############
+# 6: We specify initial values for an isotropic expansion factor,
+# scale, isotropic thermal parameters per element, and a
+# correlated motion parameter
+ZOOMSCALE_I = 1.0
+SCALE_I = 1.0
+UISO_Cd_I = 0.01
+UISO_Se_I = 0.01
+DELTA2_I = 5
+
+# 7: We will give initial values for the instrumental parameters and
+# keet them fixed during the refinement.
+QDAMP_I = 0.06
+QBROAD_I = 0.00
+
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 8: Make the Fit Recipe object
+def make_recipe(stru_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    stru_path : string, The full path to the structure XYZ file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    fitrecipe : The initialized Fit Recipe object using the datname and
+                structure provided.
+    """
+
+    stru1 = Structure(filename=str(stru_path))
+
+    # 9: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 10: Create a Debye PDF Generator object for the discrete structure model.
+    generator_cluster1 = DebyePDFGenerator("G1")
+    generator_cluster1.setStructure(stru1, periodic=False)
+
+    # 11: Create a Fit Contribution object.
+    contribution = FitContribution("cluster")
+    contribution.addProfileGenerator(generator_cluster1)
+
+    # If you have a multi-core computer (you probably do),
+    # run your refinement in parallel!
+    # Here we just make sure not to overload your CPUs.
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_cluster1.parallel(ncpu=ncpu, mapfunc=pool.map)
+    # 12: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 13: Set an equation, based on your PDF generators.
+    contribution.setEquation("s1*G1")
+
+    # 14: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 15: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_cluster1.qdamp.value = QDAMP_I
+    generator_cluster1.qbroad.value = QBROAD_I
+    generator_cluster1.setQmax(QMAX)
+    generator_cluster1.setQmin(QMIN)
+
+    # 16: Add, initialize, and tag variables in the Fit Recipe object.
+    # In this case we also add psize, which is the NP size.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 17: Define a phase and lattice from the Debye PDF Generator
+    # object and assign an isotropic lattice expansion factor tagged
+    # "zoomscale" to the structure.
+
+    phase_cluster1 = generator_cluster1.phase
+
+    lattice1 = phase_cluster1.getLattice()
+
+    recipe.newVar("zoomscale", ZOOMSCALE_I, tag="lat")
+
+    recipe.constrain(lattice1.a, "zoomscale")
+    recipe.constrain(lattice1.b, "zoomscale")
+    recipe.constrain(lattice1.c, "zoomscale")
+
+    # 18: Initialize an atoms object and constrain the isotropic
+    # Atomic Displacement Parameters (ADPs) per element.
+
+    atoms1 = phase_cluster1.getScatterers()
+
+    recipe.newVar("Cd_Uiso", UISO_Cd_I, tag="adp")
+    recipe.newVar("Se_Uiso", UISO_Se_I, tag="adp")
+
+    for atom in atoms1:
+        if atom.element.title() == "Cd":
+            recipe.constrain(atom.Uiso, "Cd_Uiso")
+        elif atom.element.title() == "Se":
+            recipe.constrain(atom.Uiso, "Se_Uiso")
+
+    # 19: Add and tag a variable for correlated motion effects
+    recipe.addVar(
+        generator_cluster1.delta2, name="CdSe_Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    return recipe
+
+    # End of function
+
+
+def plot_results(recipe, figname):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot
+    figname :   string, the location and name of the figure file to create
+
+    Returns
+    ----------
+    None
+    """
+    r = recipe.cluster.profile.x
+
+    g = recipe.cluster.profile.y
+    gcalc = recipe.cluster.profile.ycalc
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+    diff = g - gcalc + diffzero
+
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    plt.style.use(
+        str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+    )
+
+    fig, ax1 = plt.subplots(1, 1)
+
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    ax1.set_xlabel(r"r($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G($\mathrm{\AA}$$^{-2}$)")
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    ax1.set_xlim(r[0], r[-1])
+    ax1.legend()
+
+    plt.tight_layout()
+    plt.show()
+    fig.savefig(figname.parent / f"{figname.name}.pdf", format="pdf")
+
+    # End of function
+
+
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / XYZ_NAME
+
+    # 23: Call 'make_recipe' to create our fit recipe.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    recipe.fix("all")
+
+    tags = ["lat", "scale", "adp", "d2", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # Write the fitted data to a file.
+    profile = recipe.cluster.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+if __name__ == "__main__":
+    main()
+
+# End of file

From 51403971e4352054ba18f38c99058967f7cf9182 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 29 Aug 2025 12:03:53 -0400
Subject: [PATCH 006/192] update data download instructions

---
 docs/source/getting-started.rst |  3 +--
 docs/source/tutorials/index.rst | 11 ++++++++---
 2 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
index 363e5b7..9e75ac9 100644
--- a/docs/source/getting-started.rst
+++ b/docs/source/getting-started.rst
@@ -136,7 +136,6 @@ To list and copy example scripts and data to your working directory, type,
         ch06RefineCrystalStructureGen
         ch07StructuralPhaseTransitions
         ch08NPRefinement
-        ch10DisorderedNanostructuredFilms
         ch11ClusterXYZ
 
     To copy the example for bulk Ni PDF fitting, type,
@@ -145,7 +144,7 @@ To list and copy example scripts and data to your working directory, type,
 
         cmi example copy ch03NiModelling
 
-    This will copy the example directory ``ch03NiModelling`` to your working directory. Within this directory exists
+    This will copy the example directory ``ch03NiModelling`` to your current working directory. Within this directory exists
     the scripts and data to fit the bulk Ni PDF.
 
     You can then run the fitting script with,
diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst
index bdcce44..487326c 100644
--- a/docs/source/tutorials/index.rst
+++ b/docs/source/tutorials/index.rst
@@ -40,10 +40,15 @@ to fit the same Ni PDF with PDFgui.
 
 .. admonition:: Data Download
 
-    First, visit `this link <https://github.com/Billingegroup/pdfttp_data/raw/main/ch03NiModelling/data/Ni.cif>`_ and download the files for this tutorial:
+   To download the data and scripts for this fit, type in your command line,
 
-    - ``Ni.cif``
-    - ``Ni.gr``
+   .. code-block:: bash
+
+      cmi example copy ch03NiModelling
+
+   This will copy the example directory ``ch03NiModelling`` to your current working directory.
+   Within this directory exists data for this exercise and a script to fit the bulk Ni PDF.
+   Below walks you through the code in the script step-by-step.
 
 1. To start, we must first import all necessary modules and packages.
 

From 1977f19a4899083e6def81d69fe6af581ec63c0f Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 29 Aug 2025 12:04:39 -0400
Subject: [PATCH 007/192] chore: update news

---
 news/install-instructions.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/news/install-instructions.rst b/news/install-instructions.rst
index 34f8f01..c8086a1 100644
--- a/news/install-instructions.rst
+++ b/news/install-instructions.rst
@@ -1,6 +1,6 @@
 **Added:**
 
-* Add example for installing pdf pack.
+* Add example for installing pdf pack and add example scripts.
 
 **Changed:**
 

From c58bb59d8a44d2b044f6deb8bc717dffc433889a Mon Sep 17 00:00:00 2001
From: Simon Billinge <simon.billinge@gmail.com>
Date: Mon, 22 Sep 2025 09:20:54 -0400
Subject: [PATCH 008/192] simon template for examples testing

---
 .../solutions/diffpy-cmi/fitBulkNi.py         |  2 +-
 tests/conftest.py                             | 19 +++++++++++++++++++
 tests/test_examples.py                        |  8 ++++++++
 3 files changed, 28 insertions(+), 1 deletion(-)
 create mode 100644 tests/test_examples.py

diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
index 5ff8f65..ce58d9d 100644
--- a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
@@ -33,7 +33,7 @@
 # First we store the absolute directory of this script,
 # then two directories above this,with the directory
 # 'data' appended
-PWD = Path(__file__).parent.absolute()
+PWD = Path(__file__).parent.resolve()
 DPATH = PWD.parent.parent / "data"
 
 # 3: Give an identifying name for the refinement, similar
diff --git a/tests/conftest.py b/tests/conftest.py
index e3b6313..cf27678 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,8 +1,27 @@
 import json
+
+# tests/conftest.py
+import shutil
 from pathlib import Path
 
 import pytest
 
+PROJECT_ROOT = Path(__file__).resolve().parents[1]
+EXAMPLES_ROOT = PROJECT_ROOT / "docs" / "examples"
+
+
+@pytest.fixture(scope="session")
+def tmp_examples(tmp_path_factory):
+    """Copy the entire examples/ tree into a temp directory once per
+    test session.
+
+    Returns the path to that copy.
+    """
+    tmpdir = tmp_path_factory.mktemp("examples")
+    tmp_examples = tmpdir / "examples"
+    shutil.copytree(EXAMPLES_ROOT, tmp_examples)
+    yield tmp_examples
+
 
 @pytest.fixture
 def user_filesystem(tmp_path):
diff --git a/tests/test_examples.py b/tests/test_examples.py
new file mode 100644
index 0000000..00907fd
--- /dev/null
+++ b/tests/test_examples.py
@@ -0,0 +1,8 @@
+import runpy
+
+
+def test_all_examples(tmp_examples):
+    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    for script_path in scripts:
+        print(f"Testing {script_path.relative_to(tmp_examples)}")
+        runpy.run_path(str(script_path), run_name="__main__")

From 7cb8a665e82229b72fb19de3373440780490190a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 10:53:27 -0400
Subject: [PATCH 009/192] add psutils to tests.txt

---
 requirements/tests.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/requirements/tests.txt b/requirements/tests.txt
index fde0e31..24664ee 100644
--- a/requirements/tests.txt
+++ b/requirements/tests.txt
@@ -8,3 +8,4 @@ pytest-env
 pytest-mock
 freezegun
 DeepDiff
+psutils

From 86d91e85b7ef22ccf3be964c74976f8423e0d8fe Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 10:53:57 -0400
Subject: [PATCH 010/192] condition that sets qdamp and qbroad if Ni fit is not
 ran

---
 docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
index 35f164d..243c06b 100644
--- a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
@@ -87,7 +87,9 @@
     print("The Ni example refines instrument parameters\n")
     print("The instrument parameters are necessary to run this fit\n")
     print("Please run the Ni example first\n")
-
+    print("Setting Q_damp and Q_broad to the refined values\n")
+    QDAMP_I = 0.045298
+    QBROAD_I = 0.016809
 # If we want to run using multiprocessors, we can switch this to 'True'.
 # This requires that the 'psutil' python package installed.
 RUN_PARALLEL = False

From c8883e86c078c3c751233f686d6bcc86ea2c649a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 11:48:16 -0400
Subject: [PATCH 011/192] change mpl backend and remove old stylesheets

---
 .../ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py     | 4 ----
 .../ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py       | 3 ---
 tests/conftest.py                                          | 7 +++++++
 3 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
index 2200179..e467803 100644
--- a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
+++ b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
@@ -447,10 +447,6 @@ def plot_results(recipe, fig_name):
 
     # Change some style details of the plot
     mpl.rcParams.update(mpl.rcParamsDefault)
-    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
-        plt.style.use(
-            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-        )
 
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
diff --git a/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
index 316948b..98fdae0 100644
--- a/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
+++ b/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
@@ -199,9 +199,6 @@ def plot_results(recipe, figname):
     diff = g - gcalc + diffzero
 
     mpl.rcParams.update(mpl.rcParamsDefault)
-    plt.style.use(
-        str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-    )
 
     fig, ax1 = plt.subplots(1, 1)
 
diff --git a/tests/conftest.py b/tests/conftest.py
index cf27678..8565242 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -4,6 +4,7 @@
 import shutil
 from pathlib import Path
 
+import matplotlib
 import pytest
 
 PROJECT_ROOT = Path(__file__).resolve().parents[1]
@@ -23,6 +24,12 @@ def tmp_examples(tmp_path_factory):
     yield tmp_examples
 
 
+@pytest.fixture(scope="session", autouse=True)
+def use_headless_matplotlib():
+    """Force matplotlib to use a headless backend during tests."""
+    matplotlib.use("Agg")
+
+
 @pytest.fixture
 def user_filesystem(tmp_path):
     base_dir = Path(tmp_path)

From 199630b8e100bb3d63e4fe33d4253be690bcd322 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 11:51:51 -0400
Subject: [PATCH 012/192] news

---
 news/example-ci.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/example-ci.rst

diff --git a/news/example-ci.rst b/news/example-ci.rst
new file mode 100644
index 0000000..d0453da
--- /dev/null
+++ b/news/example-ci.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add tests that run PDF example scripts
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From b40a87f0e2bcaabbb23d92429221644d6d9fc164 Mon Sep 17 00:00:00 2001
From: Caden Myers <158210249+cadenmyers13@users.noreply.github.com>
Date: Mon, 22 Sep 2025 11:54:03 -0400
Subject: [PATCH 013/192] Remove comment from tests/conftest.py

---
 tests/conftest.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index 8565242..1e1cbba 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,6 +1,5 @@
 import json
 
-# tests/conftest.py
 import shutil
 from pathlib import Path
 

From c7b94c49a482733dd925b39d9d30830ac9787aec Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 22 Sep 2025 15:54:15 +0000
Subject: [PATCH 014/192] [pre-commit.ci] auto fixes from pre-commit hooks

---
 tests/conftest.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index 1e1cbba..3eaae7d 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,5 +1,4 @@
 import json
-
 import shutil
 from pathlib import Path
 

From 949039422c4ba2059a615d1744a33129678a043b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 11:57:21 -0400
Subject: [PATCH 015/192] fix typo in psutil name

---
 requirements/tests.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/requirements/tests.txt b/requirements/tests.txt
index 24664ee..ac9ed7e 100644
--- a/requirements/tests.txt
+++ b/requirements/tests.txt
@@ -8,4 +8,4 @@ pytest-env
 pytest-mock
 freezegun
 DeepDiff
-psutils
+psutil

From 5a1091af869de7dbe9ed788adcc32632e87dfc35 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 14:50:59 -0400
Subject: [PATCH 016/192] Add special handling to get Qdamp and Qbroad params

---
 .../solutions/diffpy-cmi/fitNPPt.py           |  4 +-
 tests/test_examples.py                        | 39 ++++++++++++++++++-
 2 files changed, 38 insertions(+), 5 deletions(-)

diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
index 243c06b..35f164d 100644
--- a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
@@ -87,9 +87,7 @@
     print("The Ni example refines instrument parameters\n")
     print("The instrument parameters are necessary to run this fit\n")
     print("Please run the Ni example first\n")
-    print("Setting Q_damp and Q_broad to the refined values\n")
-    QDAMP_I = 0.045298
-    QBROAD_I = 0.016809
+
 # If we want to run using multiprocessors, we can switch this to 'True'.
 # This requires that the 'psutil' python package installed.
 RUN_PARALLEL = False
diff --git a/tests/test_examples.py b/tests/test_examples.py
index 00907fd..22b968c 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -1,8 +1,43 @@
+import re
 import runpy
 
 
+def get_instrument_params(res_file):
+    """Parse Qdamp and Qbroad from a .res file."""
+    qdamp = qbroad = None
+    with open(res_file, "r") as f:
+        for line in f:
+            if line.startswith("Calib_Qbroad"):
+                qbroad = float(re.split(r"\s+", line.strip())[1])
+            elif line.startswith("Calib_Qdamp"):
+                qdamp = float(re.split(r"\s+", line.strip())[1])
+    return qdamp, qbroad
+
+
 def test_all_examples(tmp_examples):
-    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    """Run all example scripts to ensure they execute without error."""
+    # Run Ni example first to produce .res file
+    ni_script = list(tmp_examples.rglob("**/FitBulkNi.py"))[0]
+    runpy.run_path(str(ni_script), run_name="__main__")
+    res_file = ni_script.parent / "res" / "Fit_Ni_Bulk.res"
+    assert res_file.exists(), f"Ni results file not found: {res_file}"
+
+    qdamp_i, qbroad_i = get_instrument_params(res_file)
+    pt_script = list(tmp_examples.rglob("**/fitNPPt.py"))[0]
+    refined_Ni_params = {"QDAMP_I": qdamp_i, "QBROAD_I": qbroad_i}
+    # run the NPPt script with the refined Ni params
+    runpy.run_path(
+        str(pt_script), run_name="__main__", init_globals=refined_Ni_params
+    )
+
+    # Run all other example scripts, patching the instrument values
+    all_scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    scripts = [
+        s for s in all_scripts if s.name not in ("fitBulkNi.py", "fitNPPt.py")
+    ]
     for script_path in scripts:
         print(f"Testing {script_path.relative_to(tmp_examples)}")
-        runpy.run_path(str(script_path), run_name="__main__")
+        mod_globals = {"QDAMP_I": qdamp_i, "QBROAD_I": qbroad_i}
+        runpy.run_path(
+            str(script_path), run_name="__main__", init_globals=mod_globals
+        )

From ba6825a72510908f09c2fc4e740722bf61fa8fb5 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 15:09:09 -0400
Subject: [PATCH 017/192] add bg stylesheets

---
 .../solutions/diffpy-cmi/fitBulkNi.py            | 10 ++--------
 .../solutions/diffpy-cmi/fitNPPt.py              | 10 ++--------
 .../ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py  | 10 ++--------
 .../solutions/diffpy-cmi/fitCrystalGen.py        | 16 ++--------------
 .../solutions/diffpy-cmi/fitTSeries.py           | 16 ++--------------
 5 files changed, 10 insertions(+), 52 deletions(-)

diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
index ce58d9d..599b0a2 100644
--- a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
@@ -9,9 +9,9 @@
 # 1: Import relevant system packages that we will need...
 from pathlib import Path
 
-import matplotlib as mpl
 import matplotlib.pyplot as plt
 import numpy as np
+from bg_mpl_stylesheets.styles import all_styles
 from scipy.optimize import least_squares
 
 # ... and the relevant CMI packages
@@ -25,6 +25,7 @@
 from diffpy.srfit.structure import constrainAsSpaceGroup
 from diffpy.structure.parsers import getParser
 
+plt.style.use(all_styles["bg-style"])
 # Config
 # 2: Give a file path to where your PDF (.gr) and
 # structure (.cif) files are located.
@@ -264,13 +265,6 @@ def plot_results(recipe, fig_name):
     # Calculate the residual (difference) array and offset it vertically.
     diff = g - gcalc + diffzero
 
-    # Change some style details of the plot
-    mpl.rcParams.update(mpl.rcParamsDefault)
-    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
-        plt.style.use(
-            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-        )
-
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
 
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
index 35f164d..f00afb4 100644
--- a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
@@ -13,9 +13,9 @@
 # 1: Import relevant system packages that we will need...
 from pathlib import Path
 
-import matplotlib as mpl
 import matplotlib.pyplot as plt
 import numpy as np
+from bg_mpl_stylesheets.styles import all_styles
 from scipy.optimize import least_squares
 
 # ... and the relevant CMI packages
@@ -30,6 +30,7 @@
 from diffpy.srfit.structure import constrainAsSpaceGroup
 from diffpy.structure.parsers import getParser
 
+plt.style.use(all_styles["bg-style"])
 # Config ##############################
 # 2: Give a file path to where your PDF (.gr) and structure (.cif) files
 # are located.
@@ -241,13 +242,6 @@ def plot_results(recipe, fig_name):
     # Calculate the residual (difference) array and offset it vertically.
     diff = g - gcalc + diffzero
 
-    # Change some style details of the plot
-    mpl.rcParams.update(mpl.rcParamsDefault)
-    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
-        plt.style.use(
-            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-        )
-
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
 
diff --git a/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py b/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
index cd06828..3e12439 100644
--- a/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
+++ b/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
@@ -10,9 +10,9 @@
 # 1: Import relevant system packages that we will need...
 from pathlib import Path
 
-import matplotlib as mpl
 import matplotlib.pyplot as plt
 import numpy as np
+from bg_mpl_stylesheets.styles import all_styles
 from scipy.optimize import least_squares
 
 # ... and the relevant CMI packages
@@ -26,6 +26,7 @@
 from diffpy.srfit.structure import constrainAsSpaceGroup
 from diffpy.structure.parsers import getParser
 
+plt.style.use(all_styles["bg-style"])
 # Config ##############################
 # 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
 PWD = Path(__file__).parent.absolute()
@@ -271,13 +272,6 @@ def plot_results(recipe, fig_name):
     ni_signal = ni_scale * recipe.crystal.G_Ni.profile.ycalc
     ni_signal += min(si_signal) - np.abs(max(ni_signal))
 
-    # Change some style details of the plot
-    mpl.rcParams.update(mpl.rcParamsDefault)
-    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
-        plt.style.use(
-            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-        )
-
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
 
diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py b/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
index aa9feb8..75a5c9c 100644
--- a/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
+++ b/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
@@ -10,9 +10,9 @@
 # 1: Import relevant system packages that we will need...
 from pathlib import Path
 
-import matplotlib as mpl
 import matplotlib.pyplot as plt
 import numpy as np
+from bg_mpl_stylesheets.styles import all_styles
 from scipy.optimize import least_squares
 
 # ... and the relevant CMI packages
@@ -27,12 +27,7 @@
 from diffpy.structure.atom import Atom
 from diffpy.structure.parsers import getParser
 
-try:
-    from bg_mpl_stylesheets.bg_mpl_stylesheet import bg_mpl_style
-
-    plt.style.use(bg_mpl_style)
-except ImportError:
-    pass
+plt.style.use(all_styles["bg-style"])
 
 # Config ##############################
 # 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
@@ -246,13 +241,6 @@ def plot_results(recipe, fig_name):
     # Calculate the residual (difference) array and offset it vertically.
     diff = g - gcalc + diffzero
 
-    # Change some style details of the plot
-    mpl.rcParams.update(mpl.rcParamsDefault)
-    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
-        plt.style.use(
-            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-        )
-
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
 
diff --git a/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
index b7d03e5..654c50e 100644
--- a/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
+++ b/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
@@ -9,9 +9,9 @@
 # 1: Import relevant system packages that we will need...
 from pathlib import Path
 
-import matplotlib as mpl
 import matplotlib.pyplot as plt
 import numpy as np
+from bg_mpl_stylesheets.styles import all_styles
 from scipy.optimize import least_squares
 
 # ... and the relevant CMI packages
@@ -25,12 +25,7 @@
 from diffpy.srfit.structure import constrainAsSpaceGroup
 from diffpy.structure.parsers import getParser
 
-try:
-    from bg_mpl_stylesheets.bg_mpl_stylesheet import bg_mpl_style
-
-    plt.style.use(bg_mpl_style)
-except ImportError:
-    pass
+plt.style.use(all_styles["bg-style"])
 
 # Config ##############################
 # 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
@@ -221,13 +216,6 @@ def plot_results(recipe, fig_name):
     # Calculate the residual (difference) array and offset it vertically.
     diff = g - gcalc + diffzero
 
-    # Change some style details of the plot
-    mpl.rcParams.update(mpl.rcParamsDefault)
-    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
-        plt.style.use(
-            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-        )
-
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
 

From eb8cab3fa836c666fdc8ace5965d86f7ee4998c1 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 15:09:28 -0400
Subject: [PATCH 018/192] add bg stylesheets to requirments

---
 requirements/packs/plotting.txt | 1 +
 requirements/tests.txt          | 1 +
 2 files changed, 2 insertions(+)

diff --git a/requirements/packs/plotting.txt b/requirements/packs/plotting.txt
index 6b41443..6a968c8 100644
--- a/requirements/packs/plotting.txt
+++ b/requirements/packs/plotting.txt
@@ -1,4 +1,5 @@
 ipywidgets
 matplotlib
 ipympl
+bg-mpl-stylesheets
 py3dmol>=2.0.1
diff --git a/requirements/tests.txt b/requirements/tests.txt
index ac9ed7e..a1092fb 100644
--- a/requirements/tests.txt
+++ b/requirements/tests.txt
@@ -9,3 +9,4 @@ pytest-mock
 freezegun
 DeepDiff
 psutil
+bg-mpl-stylesheets

From b77fb30216b0c561e929a715ce68e3e6e2074318 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 15:12:50 -0400
Subject: [PATCH 019/192] remove mpl defaults override

---
 .../ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py        | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
index e467803..bdacb52 100644
--- a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
+++ b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
@@ -10,7 +10,6 @@
 # 1: Import relevant system packages that we will need...
 from pathlib import Path
 
-import matplotlib as mpl
 import matplotlib.pyplot as plt
 import numpy as np
 from scipy.optimize import least_squares
@@ -445,9 +444,6 @@ def plot_results(recipe, fig_name):
     # Calculate the residual (difference) array and offset it vertically.
     diff = g - gcalc + diffzero
 
-    # Change some style details of the plot
-    mpl.rcParams.update(mpl.rcParamsDefault)
-
     # Create a figure and an axis on which to plot
     fig, ax1 = plt.subplots(1, 1)
 

From 9b7c4c271f8489a0e99f12337c966602bcf7aa81 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 16:45:20 -0400
Subject: [PATCH 020/192] fix so fitbulkni runs first

---
 tests/test_examples.py | 45 +++++++-----------------------------------
 1 file changed, 7 insertions(+), 38 deletions(-)

diff --git a/tests/test_examples.py b/tests/test_examples.py
index 22b968c..8ce06f1 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -1,43 +1,12 @@
-import re
 import runpy
 
 
-def get_instrument_params(res_file):
-    """Parse Qdamp and Qbroad from a .res file."""
-    qdamp = qbroad = None
-    with open(res_file, "r") as f:
-        for line in f:
-            if line.startswith("Calib_Qbroad"):
-                qbroad = float(re.split(r"\s+", line.strip())[1])
-            elif line.startswith("Calib_Qdamp"):
-                qdamp = float(re.split(r"\s+", line.strip())[1])
-    return qdamp, qbroad
-
-
 def test_all_examples(tmp_examples):
     """Run all example scripts to ensure they execute without error."""
-    # Run Ni example first to produce .res file
-    ni_script = list(tmp_examples.rglob("**/FitBulkNi.py"))[0]
-    runpy.run_path(str(ni_script), run_name="__main__")
-    res_file = ni_script.parent / "res" / "Fit_Ni_Bulk.res"
-    assert res_file.exists(), f"Ni results file not found: {res_file}"
-
-    qdamp_i, qbroad_i = get_instrument_params(res_file)
-    pt_script = list(tmp_examples.rglob("**/fitNPPt.py"))[0]
-    refined_Ni_params = {"QDAMP_I": qdamp_i, "QBROAD_I": qbroad_i}
-    # run the NPPt script with the refined Ni params
-    runpy.run_path(
-        str(pt_script), run_name="__main__", init_globals=refined_Ni_params
-    )
-
-    # Run all other example scripts, patching the instrument values
-    all_scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
-    scripts = [
-        s for s in all_scripts if s.name not in ("fitBulkNi.py", "fitNPPt.py")
-    ]
-    for script_path in scripts:
-        print(f"Testing {script_path.relative_to(tmp_examples)}")
-        mod_globals = {"QDAMP_I": qdamp_i, "QBROAD_I": qbroad_i}
-        runpy.run_path(
-            str(script_path), run_name="__main__", init_globals=mod_globals
-        )
+    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    # sort list so that fitBulkNi.py runs first
+    scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
+    for script in scripts:
+        script_relative_path = script.relative_to(tmp_examples).as_posix()
+        print(f"Testing {script_relative_path}")
+        runpy.run_path(str(script), run_name="__main__")

From b8822b21850d9562c10f3ccf3053d1fa8d7d0094 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 22 Sep 2025 20:23:16 -0400
Subject: [PATCH 021/192] remove posix

---
 tests/test_examples.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tests/test_examples.py b/tests/test_examples.py
index 8ce06f1..96cd573 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -8,5 +8,6 @@ def test_all_examples(tmp_examples):
     scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
     for script in scripts:
         script_relative_path = script.relative_to(tmp_examples).as_posix()
+        print("hello", script_relative_path)
         print(f"Testing {script_relative_path}")
         runpy.run_path(str(script), run_name="__main__")

From c57944ebd86ae2d0c286c20c2a3caae2643d39be Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 12:05:27 -0400
Subject: [PATCH 022/192] add diffpy.cmi as entrypoint

---
 pyproject.toml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyproject.toml b/pyproject.toml
index 55c71c2..7f46926 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -50,6 +50,7 @@ namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
 [project.scripts]
 cmi = "diffpy.cmi.cli:main"
+"diffpy.cmi" = "diffpy.cmi.cli:main"
 
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/packs/core.txt"]}

From 9f7c9e46dec6b7c024b60b9af2f2f272bd4a9068 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 12:06:05 -0400
Subject: [PATCH 023/192] update diffpy.cmi spelling

---
 src/diffpy/cmi/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 50a793e..0fd24df 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -135,7 +135,7 @@ def _build_parser() -> argparse.ArgumentParser:
     p = argparse.ArgumentParser(
         prog="cmi",
         description=(
-            "Welcome to diffpy-CMI, a complex modeling infrastructure "
+            "Welcome to diffpy.cmi, a complex modeling infrastructure "
             "for multi-modal analysis of scientific data.\n\n"
         ),
         formatter_class=argparse.ArgumentDefaultsHelpFormatter,

From c3aaf2a3b0b2c9592fcee0711a0aedee08fce0f6 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 12:06:49 -0400
Subject: [PATCH 024/192] news

---
 news/entrypoint.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/entrypoint.rst

diff --git a/news/entrypoint.rst b/news/entrypoint.rst
new file mode 100644
index 0000000..a029cd4
--- /dev/null
+++ b/news/entrypoint.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add diffpy.cmi as entrypoint.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From fc73de0f08d7eb0294a2387ee80134477186e224 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 13:39:28 -0400
Subject: [PATCH 025/192] plot with bg stylesheets

---
 .../exercises/diffpy-cmi/fitBulkNi.ipynb          | 15 ++++++---------
 .../exercises/diffpy-cmi/fitNPPt.ipynb            | 11 ++++-------
 2 files changed, 10 insertions(+), 16 deletions(-)

diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
index ed829ec..ccee65e 100644
--- a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
+++ b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
@@ -33,7 +33,10 @@
     "import matplotlib as mpl\n",
     "import matplotlib.pyplot as plt\n",
     "import numpy as np\n",
-    "from scipy.optimize import least_squares"
+    "from scipy.optimize import least_squares\n",
+    "from bg_mpl_stylesheets.styles import all_styles\n",
+    "\n",
+    "plt.style.use(all_styles['bg-style'])"
    ]
   },
   {
@@ -470,12 +473,6 @@
     "    # Calculate the residual (difference) array and offset it vertically.\n",
     "    diff = g - gcalc + diffzero\n",
     "\n",
-    "    # Change some style details of the plot\n",
-    "    mpl.rcParams.update(mpl.rcParamsDefault)\n",
-    "    if (PWD.parent.parent.parent / \"utils\" / \"billinge.mplstyle\").exists():\n",
-    "        plt.style.use(str(PWD.parent.parent.parent /\n",
-    "                       \"utils\" / \"billinge.mplstyle\"))\n",
-    "\n",
     "    # Create a figure and an axis on which to plot\n",
     "    fig, ax1 = plt.subplots(1, 1)\n",
     "\n",
@@ -673,7 +670,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "cmi",
    "language": "python",
    "name": "python3"
   },
@@ -687,7 +684,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.4"
+   "version": "3.13.5"
   }
  },
  "nbformat": 4,
diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
index 1ecfd02..88ee1b5 100644
--- a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
+++ b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
@@ -27,7 +27,10 @@
     "import matplotlib as mpl\n",
     "import matplotlib.pyplot as plt\n",
     "import numpy as np\n",
-    "from scipy.optimize import least_squares"
+    "from scipy.optimize import least_squares\n",
+    "from bg_mpl_stylesheets.styles import all_styles\n",
+    "\n",
+    "plt.style.use(all_styles['bg-style'])"
    ]
   },
   {
@@ -386,12 +389,6 @@
     "    # Calculate the residual (difference) array and offset it vertically.\n",
     "    diff = g - gcalc + diffzero\n",
     "\n",
-    "    # Change some style details of the plot\n",
-    "    mpl.rcParams.update(mpl.rcParamsDefault)\n",
-    "    if (PWD.parent.parent.parent / \"utils\" / \"billinge.mplstyle\").exists():\n",
-    "        plt.style.use(str(PWD.parent.parent.parent /\n",
-    "                          \"utils\" / \"billinge.mplstyle\"))\n",
-    "\n",
     "    # Create a figure and an axis on which to plot\n",
     "    fig, ax1 = plt.subplots(1, 1)\n",
     "\n",

From 58c0c4ed5a4ce40f4c8321a88c8fbf5f17fb3f60 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 13:39:44 -0400
Subject: [PATCH 026/192] removing debugging print statement

---
 tests/test_examples.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/tests/test_examples.py b/tests/test_examples.py
index 96cd573..fafbfab 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -7,7 +7,6 @@ def test_all_examples(tmp_examples):
     # sort list so that fitBulkNi.py runs first
     scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
     for script in scripts:
-        script_relative_path = script.relative_to(tmp_examples).as_posix()
-        print("hello", script_relative_path)
+        script_relative_path = script.relative_to(tmp_examples)
         print(f"Testing {script_relative_path}")
         runpy.run_path(str(script), run_name="__main__")

From 9482d087d7e7fdbe557823089f83f4c20098c15e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 13:40:11 -0400
Subject: [PATCH 027/192] news

---
 news/stylesheets.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/stylesheets.rst

diff --git a/news/stylesheets.rst b/news/stylesheets.rst
new file mode 100644
index 0000000..6cb17dc
--- /dev/null
+++ b/news/stylesheets.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add BG stylesheets for plotting.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 0f3293fe2713db001e6ce6608c0769df7b21a118 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 14:04:29 -0400
Subject: [PATCH 028/192] move examples under pdf dir

---
 docs/examples/{ => pdf}/ch03NiModelling/data/Ni.cif               | 0
 docs/examples/{ => pdf}/ch03NiModelling/data/Ni.gr                | 0
 docs/examples/{ => pdf}/ch03NiModelling/data/Pt-nanoparticles.gr  | 0
 docs/examples/{ => pdf}/ch03NiModelling/data/Pt.cif               | 0
 .../ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb          | 0
 .../{ => pdf}/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb  | 0
 .../{ => pdf}/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py   | 0
 .../solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb               | 0
 .../{ => pdf}/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py     | 0
 .../ch03NiModelling/solutions/diffpy-cmi/helper_functions.py      | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/Ni_Fm-3m.cif           | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/Si_Fd-3m.cif           | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/ni.iq               | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/ph.txt              | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/si.iq               | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/sini.iq             | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/ni.gr                  | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/si.gr                  | 0
 docs/examples/{ => pdf}/ch05Fit2Phase/data/sini.gr                | 0
 .../{ => pdf}/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py         | 0
 .../{ => pdf}/ch06RefineCrystalStructureGen/data/BaZn2As2.cif     | 0
 .../data/BaZn2As2_K-Mn-doped_300K.gr                              | 0
 .../solutions/diffpy-cmi/fitCrystalGen.py                         | 0
 .../solutions/pdfgui/BaZn2As2_mod.cif                             | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr          | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif | 0
 .../ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif   | 0
 .../solutions/diffpy-cmi/fitTSeries.py                            | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-1.gr           | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-2.gr           | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-3.gr           | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-4.gr           | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-Wurtzite.cif   | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-Zincblende.cif | 0
 docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-bulk.gr        | 0
 .../{ => pdf}/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py  | 0
 docs/examples/{ => pdf}/ch11ClusterXYZ/data/CdSe.gr               | 0
 docs/examples/{ => pdf}/ch11ClusterXYZ/data/CdSe.xyz              | 0
 .../{ => pdf}/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py    | 0
 55 files changed, 0 insertions(+), 0 deletions(-)
 rename docs/examples/{ => pdf}/ch03NiModelling/data/Ni.cif (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/data/Ni.gr (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/data/Pt-nanoparticles.gr (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/data/Pt.cif (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py (100%)
 rename docs/examples/{ => pdf}/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/Ni_Fm-3m.cif (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/Si_Fd-3m.cif (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/ni.iq (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/ph.txt (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/si.iq (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/iq/sini.iq (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/ni.gr (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/si.gr (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/data/sini.gr (100%)
 rename docs/examples/{ => pdf}/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py (100%)
 rename docs/examples/{ => pdf}/ch06RefineCrystalStructureGen/data/BaZn2As2.cif (100%)
 rename docs/examples/{ => pdf}/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr (100%)
 rename docs/examples/{ => pdf}/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py (100%)
 rename docs/examples/{ => pdf}/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif (100%)
 rename docs/examples/{ => pdf}/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-1.gr (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-2.gr (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-3.gr (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-4.gr (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-Wurtzite.cif (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-Zincblende.cif (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/data/CdSe-bulk.gr (100%)
 rename docs/examples/{ => pdf}/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py (100%)
 rename docs/examples/{ => pdf}/ch11ClusterXYZ/data/CdSe.gr (100%)
 rename docs/examples/{ => pdf}/ch11ClusterXYZ/data/CdSe.xyz (100%)
 rename docs/examples/{ => pdf}/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py (100%)

diff --git a/docs/examples/ch03NiModelling/data/Ni.cif b/docs/examples/pdf/ch03NiModelling/data/Ni.cif
similarity index 100%
rename from docs/examples/ch03NiModelling/data/Ni.cif
rename to docs/examples/pdf/ch03NiModelling/data/Ni.cif
diff --git a/docs/examples/ch03NiModelling/data/Ni.gr b/docs/examples/pdf/ch03NiModelling/data/Ni.gr
similarity index 100%
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rename to docs/examples/pdf/ch03NiModelling/data/Ni.gr
diff --git a/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr b/docs/examples/pdf/ch03NiModelling/data/Pt-nanoparticles.gr
similarity index 100%
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similarity index 100%
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diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
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rename to docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
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diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
similarity index 100%
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rename to docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb
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diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
similarity index 100%
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diff --git a/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif b/docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.cif
similarity index 100%
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rename to docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.cif
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rename to docs/examples/pdf/ch05Fit2Phase/data/ni.gr
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rename from docs/examples/ch05Fit2Phase/data/sini.gr
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rename from docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
rename to docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
diff --git a/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
similarity index 100%
rename from docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
rename to docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py b/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
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rename from docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
rename to docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif b/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
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rename from docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
rename to docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-1.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-1.gr
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-3.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-3.gr
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-4.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-4.gr
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif
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diff --git a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
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diff --git a/docs/examples/ch11ClusterXYZ/data/CdSe.gr b/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.gr
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diff --git a/docs/examples/ch11ClusterXYZ/data/CdSe.xyz b/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.xyz
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rename from docs/examples/ch11ClusterXYZ/data/CdSe.xyz
rename to docs/examples/pdf/ch11ClusterXYZ/data/CdSe.xyz
diff --git a/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
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From c5c9f84fd8e82e285a6d7e07939978cf063fdb39 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 14:13:03 -0400
Subject: [PATCH 029/192] edit cli to reflect new path change

---
 src/diffpy/cmi/cli.py | 67 +++++++++++++++++++++++++++++++++----------
 1 file changed, 52 insertions(+), 15 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 50a793e..6cc7010 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -53,17 +53,40 @@ def _installed_examples_dir() -> Path:
 
 
 def list_examples() -> List[str]:
-    """List installed example names.
+    """List installed examples grouped by pack.
 
     Returns
     -------
-    list of str
-        Installed example directory names.
+    dict[str, list[str]]
+        Mapping of pack name -> list of example subdirectories.
     """
     root = _installed_examples_dir()
     if not root.exists():
-        return []
-    return sorted([p.name for p in root.iterdir() if p.is_dir()])
+        return {}
+
+    packs: dict[str, list[str]] = {}
+    for pack_dir in sorted(root.iterdir()):
+        if not pack_dir.is_dir():
+            continue
+        pack = pack_dir.name
+        exdirs = sorted([p.name for p in pack_dir.iterdir() if p.is_dir()])
+        packs[pack] = exdirs
+    return packs
+
+
+def print_examples() -> None:
+    """Print the installed examples grouped by pack."""
+    packs = list_examples()
+    if not packs:
+        print("No examples found.")
+        return
+    for pack, exdirs in packs.items():
+        print(pack + ":")
+        if not exdirs:
+            print("  (no examples)")
+        else:
+            for ex in exdirs:
+                print(f"  - {ex}")
 
 
 def copy_example(example: str) -> Path:
@@ -72,7 +95,7 @@ def copy_example(example: str) -> Path:
     Parameters
     ----------
     example : str
-        Example directory name under the installed examples root.
+        Example in the form ``<pack>/<exdir>``.
 
     Returns
     -------
@@ -81,17 +104,25 @@ def copy_example(example: str) -> Path:
 
     Raises
     ------
+    ValueError
+        If the format is invalid.
     FileNotFoundError
         If the example directory does not exist.
     FileExistsError
         If the destination directory already exists.
     """
-    src = _installed_examples_dir() / example
+    if "/" not in example:
+        raise ValueError("Example must be specified as <pack>/<exdir>")
+
+    pack, exdir = example.split("/", 1)
+    src = _installed_examples_dir() / pack / exdir
     if not src.exists() or not src.is_dir():
         raise FileNotFoundError(f"Example not found: {example}")
-    dest = Path.cwd() / example
+
+    dest = Path.cwd() / exdir
     if dest.exists():
         raise FileExistsError(f"Destination {dest} already exists")
+
     copytree(src, dest)
     return dest
 
@@ -163,7 +194,9 @@ def _build_parser() -> argparse.ArgumentParser:
         _parser=p_example
     )
     p_example_copy = sub_ex.add_parser("copy", help="Copy an example to CWD")
-    p_example_copy.add_argument("name", metavar="EXAMPLE", help="Example name")
+    p_example_copy.add_argument(
+        "name", metavar="EXAMPLE", help="Example name <pack>/<exdir>"
+    )
     p_example_copy.set_defaults(_parser=p_example)
     p_example.set_defaults(example_cmd=None)
 
@@ -327,7 +360,7 @@ def _cmd_example(ns: argparse.Namespace) -> int:
     int
         Exit code (``0`` on success; non-zero on failure).
     """
-    if ns.example_cmd in (None, "copy"):
+    if ns.example_cmd == "copy":
         name = getattr(ns, "name", None)
         if not name:
             plog.error(
@@ -335,12 +368,16 @@ def _cmd_example(ns: argparse.Namespace) -> int:
             )
             ns._parser.print_help()
             return 1
-        out = copy_example(name)
-        print(f"Example copied to: {out}")
-        return 0
+        try:
+            out = copy_example(name)
+            print(f"Example copied to: {out}")
+            return 0
+        except (ValueError, FileNotFoundError, FileExistsError) as e:
+            plog.error("%s", e)
+            return 1
+
     if ns.example_cmd == "list":
-        for g in list_examples():
-            print(g)
+        print_examples()
         return 0
 
     plog.error("Unknown example subcommand.")

From 1092dcba5a4585c72e0b79e5a7a8e850d6906b70 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 14:13:41 -0400
Subject: [PATCH 030/192] news

---
 news/ex-path.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/ex-path.rst

diff --git a/news/ex-path.rst b/news/ex-path.rst
new file mode 100644
index 0000000..e851c41
--- /dev/null
+++ b/news/ex-path.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add examples under specific pack name.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 14102ad9b5f4508f9cb0e17e5ac778bb197616d2 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 23 Sep 2025 14:17:31 -0400
Subject: [PATCH 031/192] fix typo

---
 src/diffpy/cmi/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 6cc7010..89c6bf9 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -360,7 +360,7 @@ def _cmd_example(ns: argparse.Namespace) -> int:
     int
         Exit code (``0`` on success; non-zero on failure).
     """
-    if ns.example_cmd == "copy":
+    if ns.example_cmd in (None, "copy"):
         name = getattr(ns, "name", None)
         if not name:
             plog.error(

From d423377e5cf818508bde74a8cdde679110b7c18a Mon Sep 17 00:00:00 2001
From: Simon Billinge <sbillinge@users.noreply.github.com>
Date: Tue, 23 Sep 2025 20:58:39 -0400
Subject: [PATCH 032/192] Revise examples in news/ex-path.rst for clarity

Updated the examples section to include specific pack names and modified the directory structure for clarity.
---
 news/ex-path.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/news/ex-path.rst b/news/ex-path.rst
index e851c41..93e0b7b 100644
--- a/news/ex-path.rst
+++ b/news/ex-path.rst
@@ -1,10 +1,10 @@
 **Added:**
 
-* Add examples under specific pack name.
+* <news item>
 
 **Changed:**
 
-* <news item>
+* change examples directory structure to insert the name of the ``pack" that the examples exemplify.
 
 **Deprecated:**
 

From 683b4c3d79eaaf6a90314a87ea3c401b585360cb Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 24 Sep 2025 22:00:51 -0400
Subject: [PATCH 033/192] rm type hint

---
 src/diffpy/cmi/cli.py | 8 +-------
 1 file changed, 1 insertion(+), 7 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 89c6bf9..64913b8 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -63,8 +63,7 @@ def list_examples() -> List[str]:
     root = _installed_examples_dir()
     if not root.exists():
         return {}
-
-    packs: dict[str, list[str]] = {}
+    packs = {}
     for pack_dir in sorted(root.iterdir()):
         if not pack_dir.is_dir():
             continue
@@ -113,16 +112,13 @@ def copy_example(example: str) -> Path:
     """
     if "/" not in example:
         raise ValueError("Example must be specified as <pack>/<exdir>")
-
     pack, exdir = example.split("/", 1)
     src = _installed_examples_dir() / pack / exdir
     if not src.exists() or not src.is_dir():
         raise FileNotFoundError(f"Example not found: {example}")
-
     dest = Path.cwd() / exdir
     if dest.exists():
         raise FileExistsError(f"Destination {dest} already exists")
-
     copytree(src, dest)
     return dest
 
@@ -375,11 +371,9 @@ def _cmd_example(ns: argparse.Namespace) -> int:
         except (ValueError, FileNotFoundError, FileExistsError) as e:
             plog.error("%s", e)
             return 1
-
     if ns.example_cmd == "list":
         print_examples()
         return 0
-
     plog.error("Unknown example subcommand.")
     ns._parser.print_help()
     return 2

From 88de8bed1744236bcbb7d6f922e4cbc33f508b54 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 10:08:25 -0400
Subject: [PATCH 034/192] add core example, fit line to data

---
 ...03-SrFit-demo-constraints-restraints.ipynb | 522 ++++++++++++++++++
 1 file changed, 522 insertions(+)
 create mode 100644 docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb

diff --git a/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb b/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb
new file mode 100644
index 0000000..4d39a7f
--- /dev/null
+++ b/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb
@@ -0,0 +1,522 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# SrFit example for a simple linear fit to a noisy data."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Simulate linear data with some random Gaussian noise and plot the generated \"observed\" data (xobs, yobs)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from __future__ import print_function\n",
+    "%matplotlib inline\n",
+    "from matplotlib.pyplot import plot, title\n",
+    "\n",
+    "import numpy as np\n",
+    "xobs = np.arange(-10, 10.1)\n",
+    "dyobs = 0.3 * np.ones_like(xobs)\n",
+    "yobs = 0.5 * xobs + 3 + dyobs * np.random.randn(xobs.size)\n",
+    "plot(xobs, yobs, 'x')\n",
+    "title('y = 0.5*x + 3 generated with a normal noise at sigma=0.3');"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "We are going to define a line fitting regression using SrFit.\n",
+    "At first we create a SrFit Profile object that holds the observed data."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import Profile\n",
+    "linedata = Profile()\n",
+    "linedata.setObservedProfile(xobs, yobs, dyobs)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The second step is to create a FitContribution object, which associates observed profile with a mathematical model for the dependent variable."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitContribution\n",
+    "linefit = FitContribution('linefit')\n",
+    "linefit.setProfile(linedata)\n",
+    "linefit.setEquation(\"A * x + B\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " SrFit objects can be examined by calling their **show()** function.  SrFit\n",
+    " parses the model equation and finds two parameters A, B at independent\n",
+    " variable x.  The values of parameters A, B are at this stage undefined.\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "linefit.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "We can set A and B to some specific values and calculate model\n",
+    "observations.  The x and y attributes of the FitContribution are \n",
+    "the observed values, which may be re-sampled or truncated to a shorter \n",
+    "fitting range."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "linefit.A\n",
+    "linefit.A = 3\n",
+    "linefit.B = 5\n",
+    "print(linefit.A, linefit.A.value)\n",
+    "print(linefit.B, linefit.B.value)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "`linefit.evaluate()` returns the modeled values and `linefit.residual()`,\n",
+    "the difference between observed and modeled data scaled by estimated\n",
+    "standard deviations."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print(\"linefit.evaluate() =\", linefit.evaluate())\n",
+    "print(\"linefit.residual() =\", linefit.residual())\n",
+    "plot(xobs, yobs, 'x', linedata.x, linefit.evaluate(), '-')\n",
+    "title('Line simulated at A=3, B=5')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " We want to find the optimum model parameters that fit the simulated curve\n",
+    " to the observations.  This is done by associating FitContribution with\n",
+    " a FitRecipe object.  FitRecipe can manage multiple fit contributions and\n",
+    " optimize all models to fit their respective profiles."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitRecipe\n",
+    "rec = FitRecipe()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The `clearFitHooks()` function suppresses printout of iteration numbers.  The `addContribution()` function includes the specified FitContribution in the FitRecipe, which acts as a top-level manager of all associated fits. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rec.clearFitHooks()\n",
+    "rec.addContribution(linefit)\n",
+    "rec.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " FitContributions may have many parameters.  We need to tell the recipe\n",
+    " which of them should be controlled and potentially optimized in a fit."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rec.addVar(rec.linefit.A)\n",
+    "rec.addVar(rec.linefit.B)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " The call of the addVar function also created two attributes A and B for the rec object,\n",
+    " which link to the A and B parameters of the linefit contribution.\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print(\"rec.A =\", rec.A)\n",
+    "print(\"rec.A.value =\", rec.A.value)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " The names of the declared variables are stored in the `rec.names` attribute\n",
+    " and the corresponding values in `rec.values`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print(\"rec.values =\", rec.values)\n",
+    "print(\"rec.names =\", rec.names)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " Finally the recipe objects provides a residual() function to calculate\n",
+    " the difference between the observed and simulated values.  The residual\n",
+    " function can accept a list of new variable values in the same order as\n",
+    " rec.names."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print(\"rec.residual() =\", rec.residual())\n",
+    "print(\"rec.residual([2, 4]) =\", rec.residual([2, 4]))"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The FitRecipe.residual function can be directly used with the scipy\n",
+    "leastsq function for minimizing a sum of squares."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from scipy.optimize import leastsq\n",
+    "leastsq(rec.residual, rec.values)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " Recipe variables and the linked line-function parameters are set to the\n",
+    " new optimized values."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print(rec.names, \"-->\", rec.values)\n",
+    "linefit.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " The calculated function is available in the `ycalc` attribute of the profile.\n",
+    " It can be also accessed from the `linefit` contribution attribute of the\n",
+    " recipe as `rec.linefit.profile.ycalc`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n",
+    "title('Line fit using the leastsq least-squares optimizer');"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The `FitRecipe.scalarResidual()` function returns the sum of squares and can\n",
+    "be used with a minimizer that requires a scalar function:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from scipy.optimize import fmin\n",
+    "fmin(rec.scalarResidual, [1, 1])\n",
+    "print(rec.names, \"-->\", rec.values)\n",
+    "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n",
+    "title('Line fit using the fmin scalar optimizer');"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "For a converged fit recipe, the details of the fit can be extracted\n",
+    " with the FitResults class."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitResults\n",
+    "res = FitResults(rec)\n",
+    "print(res)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Variables defined in the recipe can be fixed to a constant value."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rec.fix(B=0)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The fixed variables can be checked using the \"fixednames\" and\n",
+    " \"fixedvalues\" attributes of a recipe."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print(\"free:\", rec.names, \"-->\", rec.names)\n",
+    "print(\"fixed:\", rec.fixednames, \"-->\", rec.fixedvalues)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The fit can be rerun with a constant variable B."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "leastsq(rec.residual, rec.values)\n",
+    "print(FitResults(rec))\n",
+    "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n",
+    "title('Line fit for variable B fixed to B=0');"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Fixed variables may be released with the `free()` function.\n",
+    " Calling it as `free(\"all\")` releases all fixed variables."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rec.free('all')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Variables may be constrained to a result of an expression."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rec.constrain(rec.A, \"2 * B\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Perform linear fit where the slope value must be two times the offset."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "leastsq(rec.residual, rec.values)\n",
+    "print(FitResults(rec))\n",
+    "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n",
+    "title('Line fit for variable A constrained to A = 2*B');"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Constraint expressions can be removed by calling the unconstrain function."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rec.unconstrain(rec.A)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    " Variables may be restrained to a specific range.  Here \"ub\" is the upper\n",
+    " boundary and \"sig\" acts as a standard deviation for ((x - ub)/sig)**2\n",
+    " penalty function."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "arst = rec.restrain(rec.A, ub=0.2, sig=0.001)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Perform fit with the line slope restrained to a maximum value of 0.2:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "leastsq(rec.residual, rec.values)\n",
+    "print(FitResults(rec))\n",
+    "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n",
+    "title('Line fit with A restrained to an upper bound of 0.2');"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.6.8"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 1
+}

From 4ba86a2dafac70bffaa06169352ebdbc5a1bbbbc Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 10:08:51 -0400
Subject: [PATCH 035/192] add core example, fit line to data

---
 docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb b/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb
index 4d39a7f..070cd68 100644
--- a/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb
+++ b/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb
@@ -500,7 +500,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "cmi",
    "language": "python",
    "name": "python3"
   },
@@ -514,7 +514,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.8"
+   "version": "3.13.5"
   }
  },
  "nbformat": 4,

From 27a0227117c3f38336bc0b82790f5438ec8e844d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 10:09:28 -0400
Subject: [PATCH 036/192] news

---
 news/core-ex.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/core-ex.rst

diff --git a/news/core-ex.rst b/news/core-ex.rst
new file mode 100644
index 0000000..07232e0
--- /dev/null
+++ b/news/core-ex.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add line fitting example.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 3cbe0b30a25578c477677964fbbdd936febedd99 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 10:11:20 -0400
Subject: [PATCH 037/192] move notebook under dir

---
 .../core/{ => linefit}/03-SrFit-demo-constraints-restraints.ipynb | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename docs/examples/core/{ => linefit}/03-SrFit-demo-constraints-restraints.ipynb (100%)

diff --git a/docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb b/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb
similarity index 100%
rename from docs/examples/core/03-SrFit-demo-constraints-restraints.ipynb
rename to docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb

From 3a1ee8b8c6f8b3281cf1082fa4183b1ccb1e5246 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 15:07:33 -0400
Subject: [PATCH 038/192] change list_examples to map_pack_to_examples which
 returns a dict

---
 src/diffpy/cmi/cli.py | 41 ++++++++++++++---------------------------
 1 file changed, 14 insertions(+), 27 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 64913b8..2ab280d 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -52,40 +52,24 @@ def _installed_examples_dir() -> Path:
     )
 
 
-def list_examples() -> List[str]:
-    """List installed examples grouped by pack.
+def map_packs_to_examples() -> dict[str, List[str]]:
+    """Return a dictionary mapping pack name -> list of example
+    subdirectories.
 
     Returns
     -------
-    dict[str, list[str]]
-        Mapping of pack name -> list of example subdirectories.
+    dict:
+        pack name -> list of example subdirectory names
     """
     root = _installed_examples_dir()
     if not root.exists():
         return {}
-    packs = {}
+    examples_by_pack = {}
     for pack_dir in sorted(root.iterdir()):
-        if not pack_dir.is_dir():
-            continue
-        pack = pack_dir.name
-        exdirs = sorted([p.name for p in pack_dir.iterdir() if p.is_dir()])
-        packs[pack] = exdirs
-    return packs
-
-
-def print_examples() -> None:
-    """Print the installed examples grouped by pack."""
-    packs = list_examples()
-    if not packs:
-        print("No examples found.")
-        return
-    for pack, exdirs in packs.items():
-        print(pack + ":")
-        if not exdirs:
-            print("  (no examples)")
-        else:
-            for ex in exdirs:
-                print(f"  - {ex}")
+        if pack_dir.is_dir():
+            exdirs = sorted(p.name for p in pack_dir.iterdir() if p.is_dir())
+            examples_by_pack[pack_dir.name] = exdirs
+    return examples_by_pack
 
 
 def copy_example(example: str) -> Path:
@@ -372,7 +356,10 @@ def _cmd_example(ns: argparse.Namespace) -> int:
             plog.error("%s", e)
             return 1
     if ns.example_cmd == "list":
-        print_examples()
+        for pack, examples in map_packs_to_examples().items():
+            print(f"{pack}:")
+            for ex in examples:
+                print(f"  - {ex}")
         return 0
     plog.error("Unknown example subcommand.")
     ns._parser.print_help()

From d3b531c7e5d90f2b605808a1fb3ce537c8a95d0c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 15:19:18 -0400
Subject: [PATCH 039/192] change variable name to reflect action properly

---
 src/diffpy/cmi/cli.py | 18 +++++++-----------
 1 file changed, 7 insertions(+), 11 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 2ab280d..d531f09 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -72,7 +72,7 @@ def map_packs_to_examples() -> dict[str, List[str]]:
     return examples_by_pack
 
 
-def copy_example(example: str) -> Path:
+def copy_example(pack_example: str) -> Path:
     """Copy an example into the current working directory.
 
     Parameters
@@ -94,12 +94,12 @@ def copy_example(example: str) -> Path:
     FileExistsError
         If the destination directory already exists.
     """
-    if "/" not in example:
+    if "/" not in pack_example:
         raise ValueError("Example must be specified as <pack>/<exdir>")
-    pack, exdir = example.split("/", 1)
+    pack, exdir = pack_example.split("/", 1)
     src = _installed_examples_dir() / pack / exdir
     if not src.exists() or not src.is_dir():
-        raise FileNotFoundError(f"Example not found: {example}")
+        raise FileNotFoundError(f"Example not found: {pack_example}")
     dest = Path.cwd() / exdir
     if dest.exists():
         raise FileExistsError(f"Destination {dest} already exists")
@@ -348,13 +348,9 @@ def _cmd_example(ns: argparse.Namespace) -> int:
             )
             ns._parser.print_help()
             return 1
-        try:
-            out = copy_example(name)
-            print(f"Example copied to: {out}")
-            return 0
-        except (ValueError, FileNotFoundError, FileExistsError) as e:
-            plog.error("%s", e)
-            return 1
+        out = copy_example(name)
+        print(f"Example copied to: {out}")
+        return 0
     if ns.example_cmd == "list":
         for pack, examples in map_packs_to_examples().items():
             print(f"{pack}:")

From 73d083ed95711e24b6e4739d78630bc22ed78c64 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 15:21:41 -0400
Subject: [PATCH 040/192] change function name

---
 src/diffpy/cmi/cli.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index d531f09..762f526 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -52,7 +52,7 @@ def _installed_examples_dir() -> Path:
     )
 
 
-def map_packs_to_examples() -> dict[str, List[str]]:
+def get_examples_by_pack() -> dict[str, List[str]]:
     """Return a dictionary mapping pack name -> list of example
     subdirectories.
 
@@ -352,7 +352,7 @@ def _cmd_example(ns: argparse.Namespace) -> int:
         print(f"Example copied to: {out}")
         return 0
     if ns.example_cmd == "list":
-        for pack, examples in map_packs_to_examples().items():
+        for pack, examples in get_examples_by_pack().items():
             print(f"{pack}:")
             for ex in examples:
                 print(f"  - {ex}")

From 61a9bd6d44ca3c5067450be93b5df093addcb13e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 16:07:56 -0400
Subject: [PATCH 041/192] update docstring

---
 src/diffpy/cmi/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 762f526..055bd24 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -78,7 +78,7 @@ def copy_example(pack_example: str) -> Path:
     Parameters
     ----------
     example : str
-        Example in the form ``<pack>/<exdir>``.
+        Pack and example name in the form ``<pack>/<exdir>``.
 
     Returns
     -------

From 751df3c75939e0decbe167ce844ec5fd762e7506 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 16:17:27 -0400
Subject: [PATCH 042/192] python module

---
 .../SrFit-demo-constraints-restraints.py      | 142 ++++++++++++++++++
 1 file changed, 142 insertions(+)
 create mode 100644 docs/examples/core/linefit/SrFit-demo-constraints-restraints.py

diff --git a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py
new file mode 100644
index 0000000..1a4a298
--- /dev/null
+++ b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py
@@ -0,0 +1,142 @@
+from __future__ import print_function
+
+import matplotlib.pyplot as plt
+import numpy as np
+from matplotlib.pyplot import plot, title
+from scipy.optimize import fmin, leastsq
+
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+
+
+def main():
+    # ----------------------------------------------------------------------
+    # Generate synthetic noisy data: y = 0.5 * x + 3 + noise
+    # ----------------------------------------------------------------------
+    xobs = np.arange(-10, 10.1)
+    dyobs = 0.3 * np.ones_like(xobs)
+    yobs = 0.5 * xobs + 3 + dyobs * np.random.randn(xobs.size)
+
+    plot(xobs, yobs, "x")
+    title("y = 0.5*x + 3 with Gaussian noise (σ=0.3)")
+    plt.show()
+    # ----------------------------------------------------------------------
+    # Create a Profile object to hold the data
+    # ----------------------------------------------------------------------
+    linedata = Profile()
+    linedata.setObservedProfile(xobs, yobs, dyobs)
+
+    # ----------------------------------------------------------------------
+    # Define a FitContribution: linear model A*x + B
+    # ----------------------------------------------------------------------
+    linefit = FitContribution("linefit")
+    linefit.setProfile(linedata)
+    linefit.setEquation("A * x + B")
+
+    linefit.show()
+
+    # Assign initial guesses for parameters
+    linefit.A = 3
+    linefit.B = 5
+    print("Initial A:", linefit.A, "value:", linefit.A.value)
+    print("Initial B:", linefit.B, "value:", linefit.B.value)
+
+    # Evaluate model with initial parameters
+    print("linefit.evaluate() =", linefit.evaluate())
+    print("linefit.residual() =", linefit.residual())
+
+    plot(xobs, yobs, "x", linedata.x, linefit.evaluate(), "-")
+    title("Line simulated at A=3, B=5")
+    plt.show()
+
+    # ----------------------------------------------------------------------
+    # Create a FitRecipe to manage fitting
+    # ----------------------------------------------------------------------
+    rec = FitRecipe()
+    rec.clearFitHooks()
+    rec.addContribution(linefit)
+    rec.show()
+
+    # Add variables to be refined
+    rec.addVar(rec.linefit.A)
+    rec.addVar(rec.linefit.B)
+
+    print("rec.A =", rec.A)
+    print("rec.A.value =", rec.A.value)
+    print("rec.values =", rec.values)
+    print("rec.names =", rec.names)
+    print("rec.residual() =", rec.residual())
+    print("rec.residual([2, 4]) =", rec.residual([2, 4]))
+
+    # ----------------------------------------------------------------------
+    # Fit using least squares optimizer
+    # ----------------------------------------------------------------------
+    leastsq(rec.residual, rec.values)
+    print("After leastsq:", rec.names, "-->", rec.values)
+    linefit.show()
+
+    plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-")
+    title("Line fit using leastsq optimizer")
+    plt.show()
+
+    # ----------------------------------------------------------------------
+    # Fit using scalar optimizer (fmin)
+    # ----------------------------------------------------------------------
+    fmin(rec.scalarResidual, [1, 1])
+    print("After fmin:", rec.names, "-->", rec.values)
+
+    plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-")
+    title("Line fit using fmin optimizer")
+    plt.show()
+
+    # Display fit results
+    res = FitResults(rec)
+    print(res)
+
+    # ----------------------------------------------------------------------
+    # Example: Fixing a parameter
+    # ----------------------------------------------------------------------
+    rec.fix(B=0)
+    print("Free:", rec.names, "-->", rec.values)
+    print("Fixed:", rec.fixednames, "-->", rec.fixedvalues)
+
+    leastsq(rec.residual, rec.values)
+    print("Fit with B fixed to 0:", FitResults(rec))
+
+    plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-")
+    title("Line fit with B fixed at 0")
+    plt.show()
+
+    rec.free("all")
+
+    # ----------------------------------------------------------------------
+    # Example: Adding a constraint (A = 2*B)
+    # ----------------------------------------------------------------------
+    rec.constrain(rec.A, "2 * B")
+    leastsq(rec.residual, rec.values)
+    print("Fit with A constrained to 2*B:", FitResults(rec))
+
+    plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-")
+    title("Line fit with constraint A=2*B")
+    plt.show()
+
+    rec.unconstrain(rec.A)
+
+    # ----------------------------------------------------------------------
+    # Example: Adding a restraint (A close to <= 0.2 with penalty)
+    # ----------------------------------------------------------------------
+    rec.restrain(rec.A, ub=0.2, sig=0.001)
+    leastsq(rec.residual, rec.values)
+    print("Fit with A restrained to ub=0.2:", FitResults(rec))
+
+    plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-")
+    title("Line fit with restraint on A (ub=0.2)")
+    plt.show()
+
+
+if __name__ == "__main__":
+    main()

From d90a2715596a204a3a1ef5e91f8065b1b58de6e2 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 17:10:28 -0400
Subject: [PATCH 043/192] tests for help command, listing examples, and copying
 examples

---
 tests/test_cli.py | 39 +++++++++++++++++++++++++++++++++++++++
 1 file changed, 39 insertions(+)
 create mode 100644 tests/test_cli.py

diff --git a/tests/test_cli.py b/tests/test_cli.py
new file mode 100644
index 0000000..c66cd90
--- /dev/null
+++ b/tests/test_cli.py
@@ -0,0 +1,39 @@
+import pytest
+
+from diffpy.cmi.cli import main
+
+
+def test_cli_help(capsys):
+    """Test that the CLI help message is displayed correctly."""
+    with pytest.raises(SystemExit) as exc:
+        main(["--help", "-h"])
+    assert exc.value.code == 0
+    out, _ = capsys.readouterr()
+    assert "Welcome to diffpy.cmi" in out
+
+
+def test_example_list(capsys):
+    """Test that the example listing works."""
+    rc = main(["example", "list"])
+    assert rc == 0
+    out, _ = capsys.readouterr()
+    # test specific known pack and example
+    assert "ch03NiModelling" in out
+    assert "pdf" in out
+
+
+def test_example_copy(monkeypatch, tmp_path):
+    """Test that an example can be copied to the current directory."""
+    # create a fake example
+    fake_examples = tmp_path / "docs" / "examples"
+    src = fake_examples / "pack1" / "ex1"
+    src.mkdir(parents=True)
+    monkeypatch.setattr(
+        "diffpy.cmi.cli._installed_examples_dir",
+        lambda: fake_examples,
+    )
+    cwd = tmp_path
+    monkeypatch.chdir(cwd)
+    rc = main(["example", "copy", "pdf/ch03NiModelling"])
+    assert rc == 0
+    assert (cwd / "ch03NiModelling").exists()

From c12f6b558ec6971a4a87444b51b3f949de402672 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 25 Sep 2025 17:12:54 -0400
Subject: [PATCH 044/192] fix monkeypatch debugging code

---
 tests/test_cli.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index c66cd90..74f9a49 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -34,6 +34,6 @@ def test_example_copy(monkeypatch, tmp_path):
     )
     cwd = tmp_path
     monkeypatch.chdir(cwd)
-    rc = main(["example", "copy", "pdf/ch03NiModelling"])
+    rc = main(["example", "copy", "pack1/ex1"])
     assert rc == 0
-    assert (cwd / "ch03NiModelling").exists()
+    assert (cwd / "ex1").exists()

From c0bead8d7838a0d919bd13d9c1811ec7a0151084 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 26 Sep 2025 10:29:26 -0400
Subject: [PATCH 045/192] update function names to be more readable

---
 src/diffpy/cmi/cli.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 7c629de..f130ae0 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -26,7 +26,7 @@
 
 
 # Examples
-def _installed_examples_dir() -> Path:
+def _get_examples_dir() -> Path:
     """Return the absolute path to the installed examples directory.
 
     Returns
@@ -52,7 +52,7 @@ def _installed_examples_dir() -> Path:
     )
 
 
-def get_examples_by_pack() -> dict[str, List[str]]:
+def map_pack_to_examples() -> dict[str, List[str]]:
     """Return a dictionary mapping pack name -> list of example
     subdirectories.
 
@@ -61,7 +61,7 @@ def get_examples_by_pack() -> dict[str, List[str]]:
     dict:
         pack name -> list of example subdirectory names
     """
-    root = _installed_examples_dir()
+    root = _get_examples_dir()
     if not root.exists():
         return {}
     examples_by_pack = {}
@@ -97,7 +97,7 @@ def copy_example(pack_example: str) -> Path:
     if "/" not in pack_example:
         raise ValueError("Example must be specified as <pack>/<exdir>")
     pack, exdir = pack_example.split("/", 1)
-    src = _installed_examples_dir() / pack / exdir
+    src = _get_examples_dir() / pack / exdir
     if not src.exists() or not src.is_dir():
         raise FileNotFoundError(f"Example not found: {pack_example}")
     dest = Path.cwd() / exdir
@@ -352,7 +352,7 @@ def _cmd_example(ns: argparse.Namespace) -> int:
         print(f"Example copied to: {out}")
         return 0
     if ns.example_cmd == "list":
-        for pack, examples in get_examples_by_pack().items():
+        for pack, examples in map_pack_to_examples().items():
             print(f"{pack}:")
             for ex in examples:
                 print(f"  - {ex}")

From 63ac630a7ec68e5453f4d02b0fcfe8014f31eb87 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 26 Sep 2025 10:30:29 -0400
Subject: [PATCH 046/192] test map pack to examples function

---
 tests/test_cli.py | 69 +++++++++++++++++++++++------------------------
 1 file changed, 34 insertions(+), 35 deletions(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index 74f9a49..ffe0ca1 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -1,39 +1,38 @@
 import pytest
 
-from diffpy.cmi.cli import main
+from diffpy.cmi import cli
 
 
-def test_cli_help(capsys):
-    """Test that the CLI help message is displayed correctly."""
-    with pytest.raises(SystemExit) as exc:
-        main(["--help", "-h"])
-    assert exc.value.code == 0
-    out, _ = capsys.readouterr()
-    assert "Welcome to diffpy.cmi" in out
-
-
-def test_example_list(capsys):
-    """Test that the example listing works."""
-    rc = main(["example", "list"])
-    assert rc == 0
-    out, _ = capsys.readouterr()
-    # test specific known pack and example
-    assert "ch03NiModelling" in out
-    assert "pdf" in out
-
-
-def test_example_copy(monkeypatch, tmp_path):
-    """Test that an example can be copied to the current directory."""
-    # create a fake example
-    fake_examples = tmp_path / "docs" / "examples"
-    src = fake_examples / "pack1" / "ex1"
-    src.mkdir(parents=True)
-    monkeypatch.setattr(
-        "diffpy.cmi.cli._installed_examples_dir",
-        lambda: fake_examples,
-    )
-    cwd = tmp_path
-    monkeypatch.chdir(cwd)
-    rc = main(["example", "copy", "pack1/ex1"])
-    assert rc == 0
-    assert (cwd / "ex1").exists()
+@pytest.mark.parametrize(
+    "structure, expected",
+    [
+        # case: one pack with one example
+        ([("packA", ["ex1"])], {"packA": ["ex1"]}),
+        # case: one pack with multiple examples
+        ([("packA", ["ex1", "ex2"])], {"packA": ["ex1", "ex2"]}),
+        # case: multiple packs with one example each
+        (
+            [("packA", ["ex1"]), ("packB", ["ex2"])],
+            {"packA": ["ex1"], "packB": ["ex2"]},
+        ),
+        # case: multiple packs with multiple examples
+        (
+            [("packA", ["ex1", "ex2"]), ("packB", ["ex3", "ex4"])],
+            {"packA": ["ex1", "ex2"], "packB": ["ex3", "ex4"]},
+        ),
+    ],
+)
+def test_map_pack_to_examples(tmp_path, mocker, structure, expected):
+    """Finds examples directory and returns a dictionary mapping packs
+    to examples."""
+    # example input: build example structure
+    for pack, exdirs in structure:
+        packdir = tmp_path / pack
+        packdir.mkdir()
+        for ex in exdirs:
+            (packdir / ex).mkdir()
+    # patch _get_examples_dir to point to tmp_path
+    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
+    # expected behavior: a dictionary mapping pack to lists of examples
+    result = cli.map_pack_to_examples()
+    assert result == expected

From e0a2c75ca6b7a0683f2ce234160e98a37760b615 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 26 Sep 2025 10:32:44 -0400
Subject: [PATCH 047/192] add no packs, no examples case

---
 tests/test_cli.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index ffe0ca1..5afc739 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -6,6 +6,8 @@
 @pytest.mark.parametrize(
     "structure, expected",
     [
+        # case: no packs, no examples
+        ([], {}),
         # case: one pack with one example
         ([("packA", ["ex1"])], {"packA": ["ex1"]}),
         # case: one pack with multiple examples

From 81fa5cf82127d0c818c9ba6200adcdd72b3d204b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 26 Sep 2025 10:37:48 -0400
Subject: [PATCH 048/192] make sure directory was created

---
 tests/test_cli.py | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index 5afc739..19a3948 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -32,9 +32,17 @@ def test_map_pack_to_examples(tmp_path, mocker, structure, expected):
         packdir = tmp_path / pack
         packdir.mkdir()
         for ex in exdirs:
-            (packdir / ex).mkdir()
+            exdir = packdir / ex
+            exdir.mkdir()
+            # check directory was created
+            assert exdir.exists() and exdir.is_dir(), f"{exdir} not created"
     # patch _get_examples_dir to point to tmp_path
     mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
     # expected behavior: a dictionary mapping pack to lists of examples
     result = cli.map_pack_to_examples()
     assert result == expected
+
+
+def test_copy_examples():
+    """"""
+    return

From 10771b15cd17803b74569e473dfeb723762929f5 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 26 Sep 2025 14:34:40 -0400
Subject: [PATCH 049/192] add tests for copy_example

---
 tests/test_cli.py | 88 +++++++++++++++++++++++++++++++++++++----------
 1 file changed, 70 insertions(+), 18 deletions(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index 19a3948..e36a6cd 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -1,48 +1,100 @@
+import os
+
 import pytest
 
 from diffpy.cmi import cli
 
 
 @pytest.mark.parametrize(
-    "structure, expected",
+    "inputs, expected",
     [
-        # case: no packs, no examples
+        # case: no packs, no examples, expect empty dict
         ([], {}),
-        # case: one pack with one example
+        # case: one pack with one example,
+        # expect dict of {"pack-name": ["example"]}
         ([("packA", ["ex1"])], {"packA": ["ex1"]}),
-        # case: one pack with multiple examples
+        # case: one pack with multiple examples,
+        # expect dict of {"pack-name": ["example1", "example2"]}
         ([("packA", ["ex1", "ex2"])], {"packA": ["ex1", "ex2"]}),
-        # case: multiple packs with one example each
+        # case: multiple packs with one example each,
+        # expect dict of {"pack-name": ["example"]}
         (
             [("packA", ["ex1"]), ("packB", ["ex2"])],
             {"packA": ["ex1"], "packB": ["ex2"]},
         ),
-        # case: multiple packs with multiple examples
+        # case: multiple packs with multiple examples,
+        # expect dict of {"pack-name": ["example1", "example2"]}
         (
             [("packA", ["ex1", "ex2"]), ("packB", ["ex3", "ex4"])],
             {"packA": ["ex1", "ex2"], "packB": ["ex3", "ex4"]},
         ),
     ],
 )
-def test_map_pack_to_examples(tmp_path, mocker, structure, expected):
+def test_map_pack_to_examples(tmp_path, mocker, inputs, expected):
     """Finds examples directory and returns a dictionary mapping packs
     to examples."""
-    # example input: build example structure
-    for pack, exdirs in structure:
-        packdir = tmp_path / pack
+    for pack_name, example_list in inputs:
+        packdir = tmp_path / pack_name
         packdir.mkdir()
-        for ex in exdirs:
-            exdir = packdir / ex
+        for example in example_list:
+            exdir = packdir / example
             exdir.mkdir()
-            # check directory was created
-            assert exdir.exists() and exdir.is_dir(), f"{exdir} not created"
     # patch _get_examples_dir to point to tmp_path
     mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
-    # expected behavior: a dictionary mapping pack to lists of examples
     result = cli.map_pack_to_examples()
     assert result == expected
 
 
-def test_copy_examples():
-    """"""
-    return
+def test_copy_example_success(tmp_path, mocker):
+    """Tests successful copy of example from pack to cwd."""
+    pack, ex = "pack1", "ex1"
+    example_dir = tmp_path / pack / ex
+    example_dir.mkdir(parents=True)
+    # Patch _get_examples_dir to use tmp_path
+    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
+    os.chdir(tmp_path)
+    dest = cli.copy_example(f"{pack}/{ex}")
+    expected_dest = tmp_path / ex
+    assert dest == expected_dest
+    assert dest.exists()
+
+
+@pytest.mark.parametrize("bad_input", ["pack1ex1", "pack1/", "/ex1"])
+def test_copy_example_invalid_format(tmp_path, mocker, bad_input):
+    """Tests invalid format ValueError."""
+    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
+    os.chdir(tmp_path)
+    with pytest.raises(ValueError):
+        cli.copy_example(bad_input)
+
+
+@pytest.mark.parametrize(
+    "pack, ex",
+    [
+        ("pack1", "ex1"),
+        ("missing_pack", "ex1"),
+    ],
+)
+def test_copy_example_not_found(tmp_path, mocker, pack, ex):
+    """
+    Test copy_example raises FileNotFoundError when:
+    - the pack exists but example is missing
+    - the pack itself is missing
+    """
+    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
+    os.chdir(tmp_path)
+    with pytest.raises(FileNotFoundError):
+        cli.copy_example(f"{pack}/{ex}")
+
+
+def test_copy_example_destination_exists(tmp_path, mocker):
+    """Tests FileExistsError when destination directory already
+    exists."""
+    pack, ex = "pack1", "ex1"
+    example_dir = tmp_path / pack / ex
+    example_dir.mkdir(parents=True)
+    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
+    os.chdir(tmp_path)
+    (tmp_path / ex).mkdir(exist_ok=True)
+    with pytest.raises(FileExistsError):
+        cli.copy_example(f"{pack}/{ex}")

From 4ee36af5f29492b8ae3754c3620e0ada9fb07dfd Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 26 Sep 2025 14:35:04 -0400
Subject: [PATCH 050/192] Add Error if pack or example doesnt exist

---
 src/diffpy/cmi/cli.py | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index f130ae0..0aaddb3 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -77,7 +77,7 @@ def copy_example(pack_example: str) -> Path:
 
     Parameters
     ----------
-    example : str
+    pack_example : str
         Pack and example name in the form ``<pack>/<exdir>``.
 
     Returns
@@ -88,7 +88,7 @@ def copy_example(pack_example: str) -> Path:
     Raises
     ------
     ValueError
-        If the format is invalid.
+        If the format is invalid (missing pack or example).
     FileNotFoundError
         If the example directory does not exist.
     FileExistsError
@@ -97,6 +97,11 @@ def copy_example(pack_example: str) -> Path:
     if "/" not in pack_example:
         raise ValueError("Example must be specified as <pack>/<exdir>")
     pack, exdir = pack_example.split("/", 1)
+    if not pack or not exdir:
+        raise ValueError(
+            f"Invalid format for example '{pack_example}'. "
+            "Must be '<pack>/<exdir>'"
+        )
     src = _get_examples_dir() / pack / exdir
     if not src.exists() or not src.is_dir():
         raise FileNotFoundError(f"Example not found: {pack_example}")

From 65fd2c70d6511e47767696bb4f2a27d16b204bd7 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 29 Sep 2025 10:09:02 -0400
Subject: [PATCH 051/192] map packs function test, simplified

---
 tests/test_cli.py | 110 ++++++----------------------------------------
 1 file changed, 14 insertions(+), 96 deletions(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index e36a6cd..103794a 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -1,100 +1,18 @@
-import os
-
-import pytest
-
 from diffpy.cmi import cli
 
 
-@pytest.mark.parametrize(
-    "inputs, expected",
-    [
-        # case: no packs, no examples, expect empty dict
-        ([], {}),
-        # case: one pack with one example,
-        # expect dict of {"pack-name": ["example"]}
-        ([("packA", ["ex1"])], {"packA": ["ex1"]}),
-        # case: one pack with multiple examples,
-        # expect dict of {"pack-name": ["example1", "example2"]}
-        ([("packA", ["ex1", "ex2"])], {"packA": ["ex1", "ex2"]}),
-        # case: multiple packs with one example each,
-        # expect dict of {"pack-name": ["example"]}
-        (
-            [("packA", ["ex1"]), ("packB", ["ex2"])],
-            {"packA": ["ex1"], "packB": ["ex2"]},
-        ),
-        # case: multiple packs with multiple examples,
-        # expect dict of {"pack-name": ["example1", "example2"]}
-        (
-            [("packA", ["ex1", "ex2"]), ("packB", ["ex3", "ex4"])],
-            {"packA": ["ex1", "ex2"], "packB": ["ex3", "ex4"]},
-        ),
-    ],
-)
-def test_map_pack_to_examples(tmp_path, mocker, inputs, expected):
-    """Finds examples directory and returns a dictionary mapping packs
-    to examples."""
-    for pack_name, example_list in inputs:
-        packdir = tmp_path / pack_name
-        packdir.mkdir()
-        for example in example_list:
-            exdir = packdir / example
-            exdir.mkdir()
-    # patch _get_examples_dir to point to tmp_path
-    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
+def test_map_pack_to_examples_structure():
+    """Test that map_pack_to_examples returns the right shape of
+    data."""
     result = cli.map_pack_to_examples()
-    assert result == expected
-
-
-def test_copy_example_success(tmp_path, mocker):
-    """Tests successful copy of example from pack to cwd."""
-    pack, ex = "pack1", "ex1"
-    example_dir = tmp_path / pack / ex
-    example_dir.mkdir(parents=True)
-    # Patch _get_examples_dir to use tmp_path
-    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
-    os.chdir(tmp_path)
-    dest = cli.copy_example(f"{pack}/{ex}")
-    expected_dest = tmp_path / ex
-    assert dest == expected_dest
-    assert dest.exists()
-
-
-@pytest.mark.parametrize("bad_input", ["pack1ex1", "pack1/", "/ex1"])
-def test_copy_example_invalid_format(tmp_path, mocker, bad_input):
-    """Tests invalid format ValueError."""
-    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
-    os.chdir(tmp_path)
-    with pytest.raises(ValueError):
-        cli.copy_example(bad_input)
-
-
-@pytest.mark.parametrize(
-    "pack, ex",
-    [
-        ("pack1", "ex1"),
-        ("missing_pack", "ex1"),
-    ],
-)
-def test_copy_example_not_found(tmp_path, mocker, pack, ex):
-    """
-    Test copy_example raises FileNotFoundError when:
-    - the pack exists but example is missing
-    - the pack itself is missing
-    """
-    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
-    os.chdir(tmp_path)
-    with pytest.raises(FileNotFoundError):
-        cli.copy_example(f"{pack}/{ex}")
-
-
-def test_copy_example_destination_exists(tmp_path, mocker):
-    """Tests FileExistsError when destination directory already
-    exists."""
-    pack, ex = "pack1", "ex1"
-    example_dir = tmp_path / pack / ex
-    example_dir.mkdir(parents=True)
-    mocker.patch.object(cli, "_get_examples_dir", return_value=tmp_path)
-    os.chdir(tmp_path)
-    (tmp_path / ex).mkdir(exist_ok=True)
-    with pytest.raises(FileExistsError):
-        cli.copy_example(f"{pack}/{ex}")
+    assert isinstance(result, dict)
+    for pack, exdirs in result.items():
+        assert isinstance(pack, str)
+        assert isinstance(exdirs, list)
+        for ex in exdirs:
+            assert isinstance(ex, str)
+    # Check for known packs
+    assert "core" in result.keys()
+    assert "pdf" in result.keys()
+    # Check for known examples
+    assert ["linefit"] in result.values()

From 74e992b6df5f39baa02afcf4277bb790f2b8970a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 29 Sep 2025 10:34:05 -0400
Subject: [PATCH 052/192] add condition that catches extra slashes

---
 src/diffpy/cmi/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 0aaddb3..f25cb78 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -94,7 +94,7 @@ def copy_example(pack_example: str) -> Path:
     FileExistsError
         If the destination directory already exists.
     """
-    if "/" not in pack_example:
+    if "/" not in pack_example or pack_example.count("/") != 1:
         raise ValueError("Example must be specified as <pack>/<exdir>")
     pack, exdir = pack_example.split("/", 1)
     if not pack or not exdir:

From d53fab8c71c6bf4d4c21e2f4b4643ad6577a8cde Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 29 Sep 2025 10:34:18 -0400
Subject: [PATCH 053/192] test copy behavior

---
 tests/test_cli.py | 59 ++++++++++++++++++++++++++++++++++++++++++-----
 1 file changed, 53 insertions(+), 6 deletions(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index 103794a..9eb9712 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -1,18 +1,65 @@
+import os
+from pathlib import Path
+
+import pytest
+
 from diffpy.cmi import cli
 
 
 def test_map_pack_to_examples_structure():
     """Test that map_pack_to_examples returns the right shape of
     data."""
-    result = cli.map_pack_to_examples()
-    assert isinstance(result, dict)
-    for pack, exdirs in result.items():
+    actual = cli.map_pack_to_examples()
+    assert isinstance(actual, dict)
+    for pack, exdirs in actual.items():
         assert isinstance(pack, str)
         assert isinstance(exdirs, list)
         for ex in exdirs:
             assert isinstance(ex, str)
     # Check for known packs
-    assert "core" in result.keys()
-    assert "pdf" in result.keys()
+    assert "core" in actual.keys()
+    assert "pdf" in actual.keys()
     # Check for known examples
-    assert ["linefit"] in result.values()
+    assert ["linefit"] in actual.values()
+
+
+@pytest.mark.parametrize(
+    "input_valid_str",
+    [
+        "core/linefit",
+        "pdf/ch03NiModelling",
+    ],
+)
+def test_copy_example_success(tmp_path, input_valid_str):
+    """Given a valid example format (<pack>/<ex>), test that its copied
+    to the temp dir."""
+    os.chdir(tmp_path)
+    actual = cli.copy_example(input_valid_str)
+    expected = tmp_path / Path(input_valid_str).name
+    assert expected.exists() and expected.is_dir()
+    assert actual == expected
+
+
+def test_copy_example_fnferror():
+    """Test that FileNotFoundError is raised when the example does not
+    exist."""
+    with pytest.raises(FileNotFoundError):
+        cli.copy_example("pack/example1")
+
+
+@pytest.mark.parametrize(
+    "input_bad_str",
+    [
+        "",  # empty string
+        "/",  # missing pack and example
+        "corelinefit",  # missing slash
+        "linefit",  # missing pack and slash
+        "core/",  # missing example
+        "/linefit",  # missing pack
+        "core/linefit/extra",  # too many slashes
+    ],
+)
+def test_copy_example_valueerror(input_bad_str):
+    """Test that ValueError is raised when the format is invalid."""
+    with pytest.raises(ValueError):
+        cli.copy_example(input_bad_str)

From fde01ea57d79ef75aee407e7568f5cdcf980974b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 09:50:42 -0400
Subject: [PATCH 054/192] build temp dir structure

---
 tests/conftest.py | 78 +++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 78 insertions(+)

diff --git a/tests/conftest.py b/tests/conftest.py
index 3eaae7d..ebcfad9 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -22,6 +22,84 @@ def tmp_examples(tmp_path_factory):
     yield tmp_examples
 
 
+@pytest.fixture(scope="session")
+def example_cases(tmp_path_factory):
+    """Copy the entire examples tree into a temp directory once per test
+    session.
+
+    Returns the path to that copy.
+    """
+    root_temp_dir = tmp_path_factory.mktemp("temp")
+
+    # case 1: pack with no examples
+    case1ex_dir = root_temp_dir / "case1" / "docs" / "examples"
+    case1 = case1ex_dir / "empty_pack"  # empty_pack
+    case1.mkdir(parents=True, exist_ok=True)
+    case1req_dir = root_temp_dir / "case1" / "requirements" / "packs"
+    case1req_dir.mkdir(parents=True, exist_ok=True)
+
+    # Case 2: pack with multiple examples
+    case2ex_dir = root_temp_dir / "case2" / "docs" / "examples"
+    case2a = (
+        case2ex_dir / "full_pack" / "ex1" / "solution" / "diffpy-cmi"
+    )  # full_pack, ex1
+    case2a.mkdir(parents=True, exist_ok=True)
+    (case2a / "script1.py").touch()
+    case2b = (
+        case2ex_dir / "full_pack" / "ex2" / "random" / "path"
+    )  # full_pack, ex2
+    case2b.mkdir(parents=True, exist_ok=True)
+    (case2b / "script1.py").touch()
+    (case2b / "script2.py").touch()
+    case2req_dir = root_temp_dir / "case2" / "requirements" / "packs"
+    case2req_dir.mkdir(parents=True, exist_ok=True)
+
+    # Case 3: multiple packs with multiple examples
+    case3ex_dir = root_temp_dir / "case3" / "docs" / "examples"
+    case3a = case3ex_dir / "packA" / "ex1"  # packA, ex1
+    case3a.mkdir(parents=True, exist_ok=True)
+    (case3a / "script1.py").touch()
+    case3b = case3ex_dir / "packA" / "ex2" / "solutions"  # packA, ex2
+    case3b.mkdir(parents=True, exist_ok=True)
+    (case3b / "script2.py").touch()
+    case3c = (
+        case3ex_dir / "packB" / "ex3" / "more" / "random" / "path"
+    )  # packB, ex3
+    case3c.mkdir(parents=True, exist_ok=True)
+    (case3c / "script3.py").touch()
+    (case3c / "script4.py").touch()
+    case3req_dir = root_temp_dir / "case3" / "requirements" / "packs"
+    case3req_dir.mkdir(parents=True, exist_ok=True)
+
+    # Case 4: no pack found (empty directory)
+    case4ex_dir = root_temp_dir / "case4" / "docs" / "examples"
+    case4 = case4ex_dir
+    case4.mkdir(parents=True, exist_ok=True)
+    case4req_dir = root_temp_dir / "case4" / "requirements" / "packs"
+    case4req_dir.mkdir(parents=True, exist_ok=True)
+
+    # Case 5: multiple packs with the same example names
+    case5ex_dir = root_temp_dir / "case5" / "docs" / "examples"
+    case5a = case5ex_dir / "packA" / "ex1" / "path1"  # packA, ex1
+    case5a.mkdir(parents=True, exist_ok=True)
+    (case5a / "script1.py").touch()
+    case5b = case5ex_dir / "packB" / "ex1" / "path2"  # packB, ex1
+    case5b.mkdir(parents=True, exist_ok=True)
+    (case5b / "script2.py").touch()
+    case5req_dir = root_temp_dir / "case5" / "requirements" / "packs"
+    case5req_dir.mkdir(parents=True, exist_ok=True)
+
+    yield root_temp_dir
+
+
+@pytest.fixture(scope="session")
+def target_dir(tmp_path_factory):
+    """Create a temporary directory to serve as the target for copying
+    examples."""
+    target_directory = tmp_path_factory.mktemp("copy_target")
+    yield target_directory
+
+
 @pytest.fixture(scope="session", autouse=True)
 def use_headless_matplotlib():
     """Force matplotlib to use a headless backend during tests."""

From c60547148f205f98cc34c64b4d12d3e9471586e9 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 09:51:29 -0400
Subject: [PATCH 055/192] news

---
 news/tmpdir-build.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/tmpdir-build.rst

diff --git a/news/tmpdir-build.rst b/news/tmpdir-build.rst
new file mode 100644
index 0000000..0042860
--- /dev/null
+++ b/news/tmpdir-build.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add temp dir fixture for testing.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 5ac0487a56a3d8b41ffb94198de9630f22c41f1c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 09:54:00 -0400
Subject: [PATCH 056/192] rm unrelated function

---
 tests/conftest.py | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index ebcfad9..5a4edca 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -92,14 +92,6 @@ def example_cases(tmp_path_factory):
     yield root_temp_dir
 
 
-@pytest.fixture(scope="session")
-def target_dir(tmp_path_factory):
-    """Create a temporary directory to serve as the target for copying
-    examples."""
-    target_directory = tmp_path_factory.mktemp("copy_target")
-    yield target_directory
-
-
 @pytest.fixture(scope="session", autouse=True)
 def use_headless_matplotlib():
     """Force matplotlib to use a headless backend during tests."""

From 8283045fafc6c37bb4d3da531a05c16849b37148 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 09:57:35 -0400
Subject: [PATCH 057/192] test for building dict from temp dir

---
 tests/test_packsmanager.py | 93 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 93 insertions(+)
 create mode 100644 tests/test_packsmanager.py

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
new file mode 100644
index 0000000..d3af5d8
--- /dev/null
+++ b/tests/test_packsmanager.py
@@ -0,0 +1,93 @@
+import pytest
+
+from diffpy.cmi.packsmanager import PacksManager
+
+example_params = [
+    # 1) pack with no examples.  Expect {'empty_pack': []}
+    # 2) pack with multiple examples.
+    #  Expect {'full_pack': [('example1`, path_to_1'), 'example2', path_to_2)]
+    # 3) multiple packs.  Expect dict with multiple pack:tuple pairs
+    # 4) no pack found. Expect {}
+    # case 1: pack with no examples.  Expect {'empty_pack': []}
+    # 5) multiple packs with the same example names
+    # Expect dict with multiple pack:tuple pairs
+    (
+        "case1",
+        {"empty_pack": []},
+    ),
+    # case 2: pack with multiple examples.
+    # Expect {'full_pack': [('example1', path_to_1),
+    #           ('example2', path_to_2)]}
+    (
+        "case2",
+        {
+            "full_pack": [
+                ("ex1", "case2/docs/examples/full_pack/ex1"),
+                ("ex2", "case2/docs/examples/full_pack/ex2"),
+            ]
+        },
+    ),
+    # case 3: multiple packs.  Expect dict with multiple pack:tuple pairs
+    (
+        "case3",
+        {
+            "packA": [
+                ("ex1", "case3/docs/examples/packA/ex1"),
+                ("ex2", "case3/docs/examples/packA/ex2"),
+            ],
+            "packB": [("ex3", "case3/docs/examples/packB/ex3")],
+        },
+    ),
+    (  # case 4: no pack found. Expect {}
+        "case4",
+        {},
+    ),
+    (  # case 5: multiple packs with duplicate example names
+        # Expect dict with multiple pack:tuple pairs
+        "case5",
+        {
+            "packA": [
+                ("ex1", "case5/docs/examples/packA/ex1"),
+            ],
+            "packB": [
+                ("ex1", "case5/docs/examples/packB/ex1"),
+            ],
+        },
+    ),
+]
+
+
+def paths_and_names_match(expected, actual, root):
+    """Compare two (example_name, path) lists ignoring temp dir
+    differences."""
+    if len(expected) != len(actual):
+        return False
+    for (exp_name, exp_path), (act_name, act_path) in zip(expected, actual):
+        if exp_name != act_name:
+            return False
+        actual_rel_path = str(act_path.relative_to(root))
+        if actual_rel_path != exp_path:
+            return False
+    return True
+
+
+@pytest.mark.parametrize("input,expected", example_params)
+def test_available_examples(input, expected, example_cases):
+    case_dir = example_cases / input
+    pkmg = PacksManager(case_dir)
+    actual = pkmg.available_examples()
+    assert actual.keys() == expected.keys()
+    for pack in expected:
+        assert paths_and_names_match(
+            expected[pack], actual[pack], example_cases
+        )
+
+
+@pytest.mark.parametrize("input,expected", example_params)
+def test_tmp_file_structure(input, expected, example_cases):
+    example_path = example_cases / input
+    for path in example_path.rglob("*"):
+        if path.suffix:
+            assert path.is_file()
+        else:
+            assert path.is_dir()

From ee28cb841f0da0bfe5ee0460422a496a89232645 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:00:18 -0400
Subject: [PATCH 058/192] news

---
 news/dict-build-test.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/dict-build-test.rst

diff --git a/news/dict-build-test.rst b/news/dict-build-test.rst
new file mode 100644
index 0000000..cc1bbb1
--- /dev/null
+++ b/news/dict-build-test.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add test for building examples dict.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 1a5b8be09a2844a3e582c1b4cedf3f6875c081c8 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:07:46 -0400
Subject: [PATCH 059/192] add optional root_path to get_package_dir

---
 src/diffpy/cmi/__init__.py | 19 +++++++++++++++++--
 1 file changed, 17 insertions(+), 2 deletions(-)

diff --git a/src/diffpy/cmi/__init__.py b/src/diffpy/cmi/__init__.py
index 62108fd..6253d84 100644
--- a/src/diffpy/cmi/__init__.py
+++ b/src/diffpy/cmi/__init__.py
@@ -18,8 +18,23 @@
 from importlib.resources import as_file, files
 
 
-def get_package_dir():
-    resource = files(__name__)
+def get_package_dir(root_path=None):
+    """Get the package directory as a context manager.
+
+    Parameters
+    ----------
+    root_path : str, optional
+        Used for testing, overrides the files(__name__) call.
+
+    Returns
+    -------
+    context manager
+        A context manager that yields a pathlib.Path to the package directory.
+    """
+    if root_path is None:
+        resource = files(__name__)
+    else:
+        resource = root_path
     return as_file(resource)
 
 

From 00663740d7d37195b0f57146e6e0c00f0f0afc06 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:08:54 -0400
Subject: [PATCH 060/192] add available_examples which builds dict

---
 src/diffpy/cmi/packsmanager.py | 58 +++++++++++++++++++++++++++++++---
 1 file changed, 54 insertions(+), 4 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index bd8b10b..166ded5 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -28,9 +28,9 @@
 __all__ = ["PacksManager"]
 
 
-def _installed_packs_dir() -> Path:
+def _installed_packs_dir(root_path=None) -> Path:
     """Locate requirements/packs/ for the installed package."""
-    with get_package_dir() as pkgdir:
+    with get_package_dir(root_path) as pkgdir:
         pkg = Path(pkgdir).resolve()
         for c in (
             pkg / "requirements" / "packs",
@@ -51,10 +51,29 @@ class PacksManager:
     packs_dir : pathlib.Path
         Absolute path to the installed packs directory.
         Defaults to `requirements/packs` under the installed package.
+    examples_dir : pathlib.Path
+        Absolute path to the installed examples directory.
+        Defaults to `docs/examples` under the installed package.
     """
 
-    def __init__(self) -> None:
-        self.packs_dir = _installed_packs_dir()
+    def __init__(self, root_path=None) -> None:
+        self.packs_dir = _installed_packs_dir(root_path)
+        self.examples_dir = self._get_examples_dir()
+
+    def _get_examples_dir(self) -> Path:
+        """Return the absolute path to the installed examples directory.
+
+        Returns
+        -------
+        pathlib.Path
+            Directory containing shipped examples.
+
+        Raises
+        ------
+        FileNotFoundError
+            If the examples directory cannot be located in the installation.
+        """
+        return (self.packs_dir / ".." / ".." / "docs" / "examples").resolve()
 
     def available_packs(self) -> List[str]:
         """List all available packs.
@@ -68,6 +87,37 @@ def available_packs(self) -> List[str]:
             p.stem for p in self.packs_dir.glob("*.txt") if p.is_file()
         )
 
+    def available_examples(self) -> dict[str, List[tuple[str, Path]]]:
+        """Finds all examples for each pack and builds a dict.
+
+        Parameters
+        ----------
+        root_path : Path
+            Root path to the examples directory.
+        Returns
+        -------
+        dict
+            A dictionary mapping pack names to lists of example names.
+
+        Raises
+        ------
+        FileNotFoundError
+            If the provided root_path does not exist or is not a directory.
+        """
+        example_dir = self.examples_dir
+        examples_dict = {}
+        for pack_path in sorted(example_dir.iterdir()):
+            if pack_path.is_dir():
+                pack_name = pack_path.stem
+                examples_dict[pack_name] = []
+                for example_path in sorted(pack_path.iterdir()):
+                    if example_path.is_dir():
+                        example_name = example_path.stem
+                        examples_dict[pack_name].append(
+                            (example_name, example_path)
+                        )
+        return examples_dict
+
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
 

From 37174f11abdbef28aab6b0479ee732a39b87bf1e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:13:12 -0400
Subject: [PATCH 061/192] update news

---
 news/dict-build-test.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/news/dict-build-test.rst b/news/dict-build-test.rst
index cc1bbb1..de4d827 100644
--- a/news/dict-build-test.rst
+++ b/news/dict-build-test.rst
@@ -4,7 +4,7 @@
 
 **Changed:**
 
-* <news item>
+* Change example dict build process.
 
 **Deprecated:**
 

From 3e3d9e7f54a5caeebf463e2b015409ef1cc5be7c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:42:07 -0400
Subject: [PATCH 062/192] move helper to top of module

---
 tests/test_packsmanager.py | 29 +++++++++++++++--------------
 1 file changed, 15 insertions(+), 14 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index d3af5d8..2e601c7 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -2,6 +2,21 @@
 
 from diffpy.cmi.packsmanager import PacksManager
 
+
+def paths_and_names_match(expected, actual, root):
+    """Compare two (example_name, path) lists ignoring temp dir
+    differences."""
+    if len(expected) != len(actual):
+        return False
+    for (exp_name, exp_path), (act_name, act_path) in zip(expected, actual):
+        if exp_name != act_name:
+            return False
+        actual_rel_path = str(act_path.relative_to(root))
+        if actual_rel_path != exp_path:
+            return False
+    return True
+
+
 example_params = [
     # 1) pack with no examples.  Expect {'empty_pack': []}
     # 2) pack with multiple examples.
@@ -57,20 +72,6 @@
 ]
 
 
-def paths_and_names_match(expected, actual, root):
-    """Compare two (example_name, path) lists ignoring temp dir
-    differences."""
-    if len(expected) != len(actual):
-        return False
-    for (exp_name, exp_path), (act_name, act_path) in zip(expected, actual):
-        if exp_name != act_name:
-            return False
-        actual_rel_path = str(act_path.relative_to(root))
-        if actual_rel_path != exp_path:
-            return False
-    return True
-
-
 @pytest.mark.parametrize("input,expected", example_params)
 def test_available_examples(input, expected, example_cases):
     case_dir = example_cases / input

From cd0055873e81fd38f3b2f6ae3eae5db17b429fa3 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:43:09 -0400
Subject: [PATCH 063/192] fix docstring

---
 tests/test_packsmanager.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 2e601c7..986b060 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -4,7 +4,7 @@
 
 
 def paths_and_names_match(expected, actual, root):
-    """Compare two (example_name, path) lists ignoring temp dir
+    """Compare two tuples (example_name, path), ignoring temp dir
     differences."""
     if len(expected) != len(actual):
         return False

From 9f4cff93c63076107b9b703468f2edb0aa559899 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 10:44:51 -0400
Subject: [PATCH 064/192] rm Raises in docstring

---
 src/diffpy/cmi/packsmanager.py | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 166ded5..b33ae83 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -67,11 +67,6 @@ def _get_examples_dir(self) -> Path:
         -------
         pathlib.Path
             Directory containing shipped examples.
-
-        Raises
-        ------
-        FileNotFoundError
-            If the examples directory cannot be located in the installation.
         """
         return (self.packs_dir / ".." / ".." / "docs" / "examples").resolve()
 

From 120af0acc5bb7832dc8e4a5b1658eb43d1e49222 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 16:41:02 -0400
Subject: [PATCH 065/192] api for copy ex function

---
 src/diffpy/cmi/cli.py | 18 +++++++++++++++++-
 1 file changed, 17 insertions(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index f25cb78..dbd663c 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -16,7 +16,7 @@
 import argparse
 from pathlib import Path
 from shutil import copytree
-from typing import List, Optional, Tuple
+from typing import Dict, List, Optional, Tuple
 
 from diffpy.cmi import __version__, get_package_dir
 from diffpy.cmi.conda import env_info
@@ -25,6 +25,22 @@
 from diffpy.cmi.profilesmanager import ProfilesManager
 
 
+def copy_examples(
+    examples_dict: Dict[str, List[Tuple[str, Path]]], target_dir: Path = None
+) -> None:
+    """Copy an example into the the target or current working directory.
+
+    Parameters
+    ----------
+    examples_dict : dict
+        Dictionary mapping pack name -> list of (example, path) tuples.
+    target_dir : pathlib.Path, optional
+        Target directory to copy examples into. Defaults to current
+        working directory.
+    """
+    return
+
+
 # Examples
 def _get_examples_dir() -> Path:
     """Return the absolute path to the installed examples directory.

From a0eea6d3cf0b336e6b4fc96469ec8c95b778fe1c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 10 Oct 2025 16:41:42 -0400
Subject: [PATCH 066/192] news

---
 news/copy-func.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/copy-func.rst

diff --git a/news/copy-func.rst b/news/copy-func.rst
new file mode 100644
index 0000000..d5d23f4
--- /dev/null
+++ b/news/copy-func.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add functionality for copying examples.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From bc97804d4540be5b7c74f864e0c0c719e7a2268d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 13 Oct 2025 13:57:36 -0400
Subject: [PATCH 067/192] bump python version to 3.14, deprecate 3.11

---
 pyproject.toml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 7f46926..bea7171 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -14,7 +14,7 @@ maintainers = [
 description = "Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data."
 keywords = ['modelling', 'regression', 'diffraction', 'PDF', 'complex-modeling']
 readme = "README.rst"
-requires-python = ">=3.11, <3.14"
+requires-python = ">=3.12, <3.15"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -25,9 +25,9 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
-        'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
         'Programming Language :: Python :: 3.13',
+        'Programming Language :: Python :: 3.14',
         'Topic :: Scientific/Engineering :: Physics',
         'Topic :: Scientific/Engineering :: Chemistry',
 ]

From a41b3f397f28e1ac98a3c6b17ff7e296fcd7f94d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 13 Oct 2025 13:58:33 -0400
Subject: [PATCH 068/192] news

---
 news/bump-version.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/bump-version.rst

diff --git a/news/bump-version.rst b/news/bump-version.rst
new file mode 100644
index 0000000..db74caa
--- /dev/null
+++ b/news/bump-version.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add support for Python 3.14
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* Deprecate Python 3.11
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 440d54b624c53bc68bf9679a0fd0bb97902d0eb8 Mon Sep 17 00:00:00 2001
From: Yuchen Ethan Xiao <yx2924@columbia.edu>
Date: Mon, 13 Oct 2025 14:35:10 -0400
Subject: [PATCH 069/192] chore: move function `get_package_dir`into
 `packsmanager.py`

---
 news/move-get-packages-dir.rst | 23 +++++++++++++++++++++++
 src/diffpy/cmi/__init__.py     | 23 -----------------------
 src/diffpy/cmi/cli.py          |  4 ++--
 src/diffpy/cmi/packsmanager.py | 24 ++++++++++++++++++++++--
 4 files changed, 47 insertions(+), 27 deletions(-)
 create mode 100644 news/move-get-packages-dir.rst

diff --git a/news/move-get-packages-dir.rst b/news/move-get-packages-dir.rst
new file mode 100644
index 0000000..2b23746
--- /dev/null
+++ b/news/move-get-packages-dir.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news added: Move function get_package_dir from __init__.py into packsmanager.py.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>
diff --git a/src/diffpy/cmi/__init__.py b/src/diffpy/cmi/__init__.py
index 6253d84..e2392e6 100644
--- a/src/diffpy/cmi/__init__.py
+++ b/src/diffpy/cmi/__init__.py
@@ -15,32 +15,9 @@
 """Complex modeling infrastructure:
 a modular framework for multi-modal modeling of scientific data."""
 
-from importlib.resources import as_file, files
-
-
-def get_package_dir(root_path=None):
-    """Get the package directory as a context manager.
-
-    Parameters
-    ----------
-    root_path : str, optional
-        Used for testing, overrides the files(__name__) call.
-
-    Returns
-    -------
-    context manager
-        A context manager that yields a pathlib.Path to the package directory.
-    """
-    if root_path is None:
-        resource = files(__name__)
-    else:
-        resource = root_path
-    return as_file(resource)
-
 
 __all__ = [
     "__version__",
-    "get_package_dir",
 ]
 
 # package version
diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index dbd663c..5037a61 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -18,10 +18,10 @@
 from shutil import copytree
 from typing import Dict, List, Optional, Tuple
 
-from diffpy.cmi import __version__, get_package_dir
+from diffpy.cmi import __version__
 from diffpy.cmi.conda import env_info
 from diffpy.cmi.log import plog, set_log_mode
-from diffpy.cmi.packsmanager import PacksManager
+from diffpy.cmi.packsmanager import PacksManager, get_package_dir
 from diffpy.cmi.profilesmanager import ProfilesManager
 
 
diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index b33ae83..9c25e9e 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -13,10 +13,10 @@
 #
 ##############################################################################
 
+from importlib.resources import as_file
 from pathlib import Path
 from typing import List, Union
 
-from diffpy.cmi import get_package_dir
 from diffpy.cmi.installer import (
     ParsedReq,
     install_requirements,
@@ -25,7 +25,27 @@
 )
 from diffpy.cmi.log import plog
 
-__all__ = ["PacksManager"]
+__all__ = ["PacksManager", "get_package_dir"]
+
+
+def get_package_dir(root_path=None):
+    """Get the package directory as a context manager.
+
+    Parameters
+    ----------
+    root_path : str, optional
+        Used for testing, overrides the files(__name__) call.
+
+    Returns
+    -------
+    context manager
+        A context manager that yields a pathlib.Path to the package directory.
+    """
+    if root_path is None:
+        resource = Path(__file__).parents[0]
+    else:
+        resource = root_path
+    return as_file(resource)
 
 
 def _installed_packs_dir(root_path=None) -> Path:

From 50a9eeddf65c3174ffd336a2626babf8f7121e33 Mon Sep 17 00:00:00 2001
From: Caden Myers <158210249+cadenmyers13@users.noreply.github.com>
Date: Fri, 17 Oct 2025 17:18:08 -0400
Subject: [PATCH 070/192] fix news

---
 news/bump-version.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/news/bump-version.rst b/news/bump-version.rst
index db74caa..2be63cb 100644
--- a/news/bump-version.rst
+++ b/news/bump-version.rst
@@ -8,11 +8,11 @@
 
 **Deprecated:**
 
-* Deprecate Python 3.11
+* <news item>
 
 **Removed:**
 
-* <news item>
+* Remove support for Python 3.11
 
 **Fixed:**
 

From 17e37477f93572a7884e51eaece23ad4c106fa6a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 13:33:11 -0400
Subject: [PATCH 071/192] rm api from cli.py

---
 src/diffpy/cmi/cli.py | 18 +-----------------
 1 file changed, 1 insertion(+), 17 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 5037a61..539b249 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -16,7 +16,7 @@
 import argparse
 from pathlib import Path
 from shutil import copytree
-from typing import Dict, List, Optional, Tuple
+from typing import List, Optional, Tuple
 
 from diffpy.cmi import __version__
 from diffpy.cmi.conda import env_info
@@ -25,22 +25,6 @@
 from diffpy.cmi.profilesmanager import ProfilesManager
 
 
-def copy_examples(
-    examples_dict: Dict[str, List[Tuple[str, Path]]], target_dir: Path = None
-) -> None:
-    """Copy an example into the the target or current working directory.
-
-    Parameters
-    ----------
-    examples_dict : dict
-        Dictionary mapping pack name -> list of (example, path) tuples.
-    target_dir : pathlib.Path, optional
-        Target directory to copy examples into. Defaults to current
-        working directory.
-    """
-    return
-
-
 # Examples
 def _get_examples_dir() -> Path:
     """Return the absolute path to the installed examples directory.

From 82f7394c6f655fa7475db32bee0ef610d1efc41d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 13:33:44 -0400
Subject: [PATCH 072/192] add copy_examples api to packsmanager

---
 src/diffpy/cmi/packsmanager.py | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 9c25e9e..c45e4cc 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -133,6 +133,24 @@ def available_examples(self) -> dict[str, List[tuple[str, Path]]]:
                         )
         return examples_dict
 
+    def copy_examples(
+        self,
+        examples_to_copy: List[str],
+        target_dir: Path = None,
+    ) -> None:
+        """Copy examples or packs into the target or current working
+        directory.
+
+        Parameters
+        ----------
+        examples_to_copy : list of str
+            User-specified pack(s), example(s), or "all" to copy all.
+        target_dir : pathlib.Path, optional
+            Target directory to copy examples into. Defaults to current
+            working directory.
+        """
+        return
+
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
 

From d973c830cdcdd6b954c66497e42f63d66b38483a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 13:44:39 -0400
Subject: [PATCH 073/192] add tests for copy_examples

---
 tests/test_packsmanager.py | 180 +++++++++++++++++++++++++++++++++++++
 1 file changed, 180 insertions(+)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 986b060..4bce34c 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,3 +1,7 @@
+import os
+import re
+from pathlib import Path
+
 import pytest
 
 from diffpy.cmi.packsmanager import PacksManager
@@ -63,9 +67,12 @@ def paths_and_names_match(expected, actual, root):
         {
             "packA": [
                 ("ex1", "case5/docs/examples/packA/ex1"),
+                ("ex2", "case5/docs/examples/packA/ex2"),
             ],
             "packB": [
                 ("ex1", "case5/docs/examples/packB/ex1"),
+                ("ex3", "case5/docs/examples/packB/ex3"),
+                ("ex4", "case5/docs/examples/packB/ex4"),
             ],
         },
     ),
@@ -92,3 +99,176 @@ def test_tmp_file_structure(input, expected, example_cases):
             assert path.is_file()
         else:
             assert path.is_dir()
+
+
+copy_params = [
+    # Test various use cases to copy_examples on case5
+    # 1) copy one example (ambiguous)
+    # 2) copy list of examples from same pack (ambiguous)
+    # 3) copy list of examples from different pack (ambiguous)
+    # 4) copy one example (unambiguous)
+    # 5) copy list of examples from same pack (unambiguous)
+    # 6) copy list of examples from different pack (unambiguous)
+    # 7) copy all examples from a pack
+    # 8) copy all examples from list of packs
+    # 9) copy all examples from all packs
+    (  # 1) copy one example, (ambiguous)
+        ["ex1"],
+        [
+            Path("packA/ex1/path1/script1.py"),
+            Path("packB/ex1/path2/script2.py"),
+        ],
+    ),
+    (  # 2) copy list of examples from same pack (ambiguous)
+        ["ex1", "ex2"],
+        [
+            Path("packA/ex1/path1/script1.py"),
+            Path("packB/ex1/path2/script2.py"),
+            Path("packA/ex2/script3.py"),
+        ],
+    ),
+    (  # 3) copy list of examples from different packs (ambiguous)
+        ["ex1", "ex1"],
+        [
+            Path("packA/ex1/path1/script1.py"),
+            Path("packB/ex1/path2/script2.py"),
+        ],
+    ),
+    (  # 4) copy one example (unambiguous)
+        ["ex2"],
+        [
+            Path("packA/ex2/script3.py"),
+        ],
+    ),
+    (  # 5) copy list of examples from same pack (unambiguous)
+        ["ex3", "ex4"],
+        [
+            Path("packB/ex3/script4.py"),
+            Path("packB/ex4/script5.py"),
+        ],
+    ),
+    (  # 6) copy list of examples from different packs (unambiguous)
+        ["ex2", "ex3"],
+        [
+            Path("packA/ex2/script3.py"),
+            Path("packB/ex3/script4.py"),
+        ],
+    ),
+    (  # 7) copy all examples from a pack
+        ["packA"],
+        [
+            Path("packA/ex1/path1/script1.py"),
+            Path("packA/ex2/script3.py"),
+        ],
+    ),
+    (  # 8) copy all examples from list of packs
+        ["packA", "packB"],
+        [
+            Path("packA/ex1/path1/script1.py"),
+            Path("packA/ex2/script3.py"),
+            Path("packB/ex1/path2/script2.py"),
+            Path("packB/ex3/script4.py"),
+            Path("packB/ex4/script5.py"),
+        ],
+    ),
+    (  # 9) copy all examples from all packs
+        ["all"],
+        [
+            Path("packA/ex1/path1/script1.py"),
+            Path("packA/ex2/script3.py"),
+            Path("packB/ex1/path2/script2.py"),
+            Path("packB/ex3/script4.py"),
+            Path("packB/ex4/script5.py"),
+        ],
+    ),
+]
+
+
+# input: list of str - cli input(s) to copy_examples
+# expected_paths: list of Path - expected relative paths to copied examples
+@pytest.mark.parametrize("input,expected_paths", copy_params)
+def test_copy_examples(input, expected_paths, example_cases):
+    examples_dir = example_cases / "case5"
+    pm = PacksManager(root_path=examples_dir)
+    target_dir = example_cases / "user_target"
+    pm.copy_examples(input, target_dir=target_dir)
+    actual = sorted(list(target_dir.rglob("*")))
+    expected = sorted([target_dir / path for path in expected_paths])
+    assert actual == expected
+    for path in expected_paths:
+        copied_path = target_dir / path
+        original_path = examples_dir / path
+        if copied_path.is_file() and original_path.is_file():
+            assert copied_path.read_text() == original_path.read_text()
+
+
+# Test default and targeted copy_example location on case5
+# input: str or None - path arg to copy_examples
+# expected: Path - expected relative path to copied example
+@pytest.mark.parametrize(
+    "input,expected_path",
+    [
+        (None, Path("cwd/packA/ex1/path1/script1.py")),
+        ("user_target", Path("user_target/packA/ex1/path1/script1.py")),
+    ],
+)
+def test_copy_examples_location(input, expected_path, example_cases):
+    examples_dir = example_cases / "case5"
+    os.chdir(example_cases / "cwd")
+    pm = PacksManager(root_path=examples_dir)
+    paths = pm.copy_examples(["packA"], target_dir=input)
+    actual = paths[0]
+    expected = example_cases / expected_path
+    assert actual == expected
+
+
+# Test bad inputs to copy_examples on case3
+# These include:
+# 1) Input not found (example or pack)
+# 2) Mixed good and bad inputs
+# 3) Path to directory already exists
+# 4) No input provided
+@pytest.mark.parametrize(
+    "bad_inputs,expected,path",
+    [
+        (
+            # 1) Input not found (example or pack).
+            # Expected: Raise an error with the message.
+            ["bad_example"],
+            "No examples or packs found for input: 'bad_example'",
+            None,
+        ),
+        (
+            # 2) Mixed good example and bad input.
+            # Expected: Raise an error with the message.
+            ["ex1", "bad_example"],
+            "No examples or packs found for input: 'bad_example'",
+            None,
+        ),
+        (
+            # 3) Mixed good pack and bad input.
+            # Expected: Raise an error with the message.
+            ["packA", "bad_example"],
+            "No examples or packs found for input: 'bad_example'",
+            None,
+        ),
+        (
+            # 4) Path to directory already exists.
+            # Expected: Raise a warning with the message.
+            ["ex1"],
+            (
+                "Example directory(ies): 'ex1' already exist. "
+                " Current versions of existing files have "
+                "been left unchanged. To overwrite, please rerun "
+                "and specify --force."
+            ),
+            Path("docs/examples/"),
+        ),
+    ],
+)
+def test_copy_examples_bad(bad_inputs, expected, path, example_cases):
+    examples_dir = example_cases / "case3"
+    pm = PacksManager(root_path=examples_dir)
+    target_dir = None if path is None else examples_dir / path
+    with pytest.raises(Exception, match=re.escape(expected)):
+        pm.copy_examples(bad_inputs, target_dir=target_dir)

From 375606c8662a50c41f0d0d500a00e87b60a9ea8c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 13:45:44 -0400
Subject: [PATCH 074/192] add additional dirs to temp structure

---
 tests/conftest.py | 44 ++++++++++++++++++++++++++++++++++----------
 1 file changed, 34 insertions(+), 10 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index 5a4edca..f83e5b6 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -22,7 +22,7 @@ def tmp_examples(tmp_path_factory):
     yield tmp_examples
 
 
-@pytest.fixture(scope="session")
+@pytest.fixture(scope="function")
 def example_cases(tmp_path_factory):
     """Copy the entire examples tree into a temp directory once per test
     session.
@@ -30,6 +30,10 @@ def example_cases(tmp_path_factory):
     Returns the path to that copy.
     """
     root_temp_dir = tmp_path_factory.mktemp("temp")
+    cwd = root_temp_dir / "cwd"
+    cwd.mkdir(parents=True, exist_ok=True)
+    user_target = root_temp_dir / "user_target"
+    user_target.mkdir(parents=True, exist_ok=True)
 
     # case 1: pack with no examples
     case1ex_dir = root_temp_dir / "case1" / "docs" / "examples"
@@ -44,13 +48,15 @@ def example_cases(tmp_path_factory):
         case2ex_dir / "full_pack" / "ex1" / "solution" / "diffpy-cmi"
     )  # full_pack, ex1
     case2a.mkdir(parents=True, exist_ok=True)
-    (case2a / "script1.py").touch()
+    (case2a / "script1.py").write_text(f"# {case2a.name} script1\n")
+
     case2b = (
         case2ex_dir / "full_pack" / "ex2" / "random" / "path"
     )  # full_pack, ex2
     case2b.mkdir(parents=True, exist_ok=True)
-    (case2b / "script1.py").touch()
-    (case2b / "script2.py").touch()
+    (case2b / "script1.py").write_text(f"# {case2b.name} script1\n")
+    (case2b / "script2.py").write_text(f"# {case2b.name} script2\n")
+
     case2req_dir = root_temp_dir / "case2" / "requirements" / "packs"
     case2req_dir.mkdir(parents=True, exist_ok=True)
 
@@ -58,16 +64,19 @@ def example_cases(tmp_path_factory):
     case3ex_dir = root_temp_dir / "case3" / "docs" / "examples"
     case3a = case3ex_dir / "packA" / "ex1"  # packA, ex1
     case3a.mkdir(parents=True, exist_ok=True)
-    (case3a / "script1.py").touch()
+    (case3a / "script1.py").write_text(f"# {case3a.name} script1\n")
+
     case3b = case3ex_dir / "packA" / "ex2" / "solutions"  # packA, ex2
     case3b.mkdir(parents=True, exist_ok=True)
-    (case3b / "script2.py").touch()
+    (case3b / "script2.py").write_text(f"# {case3b.name} script2\n")
+
     case3c = (
         case3ex_dir / "packB" / "ex3" / "more" / "random" / "path"
     )  # packB, ex3
     case3c.mkdir(parents=True, exist_ok=True)
-    (case3c / "script3.py").touch()
-    (case3c / "script4.py").touch()
+    (case3c / "script3.py").write_text(f"# {case3c.name} script3\n")
+    (case3c / "script4.py").write_text(f"# {case3c.name} script4\n")
+
     case3req_dir = root_temp_dir / "case3" / "requirements" / "packs"
     case3req_dir.mkdir(parents=True, exist_ok=True)
 
@@ -80,12 +89,27 @@ def example_cases(tmp_path_factory):
 
     # Case 5: multiple packs with the same example names
     case5ex_dir = root_temp_dir / "case5" / "docs" / "examples"
+
     case5a = case5ex_dir / "packA" / "ex1" / "path1"  # packA, ex1
     case5a.mkdir(parents=True, exist_ok=True)
-    (case5a / "script1.py").touch()
+    (case5a / "script1.py").write_text(f"# {case5a.name} script1\n")
+
     case5b = case5ex_dir / "packB" / "ex1" / "path2"  # packB, ex1
     case5b.mkdir(parents=True, exist_ok=True)
-    (case5b / "script2.py").touch()
+    (case5b / "script2.py").write_text(f"# {case5b.name} script2\n")
+
+    case5c = case5ex_dir / "packA" / "ex2"  # packA, ex2
+    case5c.mkdir(parents=True, exist_ok=True)
+    (case5c / "script3.py").write_text(f"# {case5c.name} script3\n")
+
+    case5d = case5ex_dir / "packB" / "ex3"
+    case5d.mkdir(parents=True, exist_ok=True)
+    (case5d / "script4.py").write_text(f"# {case5d.name} script4\n")
+
+    case5e = case5ex_dir / "packB" / "ex4"
+    case5e.mkdir(parents=True, exist_ok=True)
+    (case5e / "script5.py").write_text(f"# {case5e.name} script5\n")
+
     case5req_dir = root_temp_dir / "case5" / "requirements" / "packs"
     case5req_dir.mkdir(parents=True, exist_ok=True)
 

From 711c24ef32da7c3df7a3a2e6dff660005c933ba9 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 13:46:03 -0400
Subject: [PATCH 075/192] rm old tests

---
 tests/test_cli.py | 65 -----------------------------------------------
 1 file changed, 65 deletions(-)

diff --git a/tests/test_cli.py b/tests/test_cli.py
index 9eb9712..e69de29 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -1,65 +0,0 @@
-import os
-from pathlib import Path
-
-import pytest
-
-from diffpy.cmi import cli
-
-
-def test_map_pack_to_examples_structure():
-    """Test that map_pack_to_examples returns the right shape of
-    data."""
-    actual = cli.map_pack_to_examples()
-    assert isinstance(actual, dict)
-    for pack, exdirs in actual.items():
-        assert isinstance(pack, str)
-        assert isinstance(exdirs, list)
-        for ex in exdirs:
-            assert isinstance(ex, str)
-    # Check for known packs
-    assert "core" in actual.keys()
-    assert "pdf" in actual.keys()
-    # Check for known examples
-    assert ["linefit"] in actual.values()
-
-
-@pytest.mark.parametrize(
-    "input_valid_str",
-    [
-        "core/linefit",
-        "pdf/ch03NiModelling",
-    ],
-)
-def test_copy_example_success(tmp_path, input_valid_str):
-    """Given a valid example format (<pack>/<ex>), test that its copied
-    to the temp dir."""
-    os.chdir(tmp_path)
-    actual = cli.copy_example(input_valid_str)
-    expected = tmp_path / Path(input_valid_str).name
-    assert expected.exists() and expected.is_dir()
-    assert actual == expected
-
-
-def test_copy_example_fnferror():
-    """Test that FileNotFoundError is raised when the example does not
-    exist."""
-    with pytest.raises(FileNotFoundError):
-        cli.copy_example("pack/example1")
-
-
-@pytest.mark.parametrize(
-    "input_bad_str",
-    [
-        "",  # empty string
-        "/",  # missing pack and example
-        "corelinefit",  # missing slash
-        "linefit",  # missing pack and slash
-        "core/",  # missing example
-        "/linefit",  # missing pack
-        "core/linefit/extra",  # too many slashes
-    ],
-)
-def test_copy_example_valueerror(input_bad_str):
-    """Test that ValueError is raised when the format is invalid."""
-    with pytest.raises(ValueError):
-        cli.copy_example(input_bad_str)

From 987c3e3d8c4d5e394276d2358c342997f3d512e0 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 13:46:30 -0400
Subject: [PATCH 076/192] add news

---
 news/copy-func-test.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/copy-func-test.rst

diff --git a/news/copy-func-test.rst b/news/copy-func-test.rst
new file mode 100644
index 0000000..22d461a
--- /dev/null
+++ b/news/copy-func-test.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add test for ``copy_examples``.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 9e65a2743f622b2e609ca3f515657b4322bdc95d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 20 Oct 2025 17:27:34 -0400
Subject: [PATCH 077/192] glob only files and not dirs

---
 tests/test_packsmanager.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 4bce34c..02dc701 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -192,7 +192,7 @@ def test_copy_examples(input, expected_paths, example_cases):
     pm = PacksManager(root_path=examples_dir)
     target_dir = example_cases / "user_target"
     pm.copy_examples(input, target_dir=target_dir)
-    actual = sorted(list(target_dir.rglob("*")))
+    actual = sorted(list(target_dir.rglob("*.py")))
     expected = sorted([target_dir / path for path in expected_paths])
     assert actual == expected
     for path in expected_paths:

From 5354831f188f16c4a4e9028f26bab2ed7c82e8b4 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 22 Oct 2025 17:20:58 -0400
Subject: [PATCH 078/192] fix target dir location to be under cwd and change
 name for new test case

---
 tests/conftest.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index f83e5b6..c58b653 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -32,8 +32,8 @@ def example_cases(tmp_path_factory):
     root_temp_dir = tmp_path_factory.mktemp("temp")
     cwd = root_temp_dir / "cwd"
     cwd.mkdir(parents=True, exist_ok=True)
-    user_target = root_temp_dir / "user_target"
-    user_target.mkdir(parents=True, exist_ok=True)
+    existing_dir = cwd / "existing_target"
+    existing_dir.mkdir(parents=True, exist_ok=True)
 
     # case 1: pack with no examples
     case1ex_dir = root_temp_dir / "case1" / "docs" / "examples"

From 47d87fb436f274a54688a762eb3740df50c90396 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 22 Oct 2025 17:31:32 -0400
Subject: [PATCH 079/192] Add additional test case, fix how copy location is
 tested

---
 tests/test_packsmanager.py | 40 +++++++++++++++++++++++++++++++-------
 1 file changed, 33 insertions(+), 7 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 02dc701..72597fd 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -206,19 +206,45 @@ def test_copy_examples(input, expected_paths, example_cases):
 # input: str or None - path arg to copy_examples
 # expected: Path - expected relative path to copied example
 @pytest.mark.parametrize(
-    "input,expected_path",
+    "input,expected_paths",
     [
-        (None, Path("cwd/packA/ex1/path1/script1.py")),
-        ("user_target", Path("user_target/packA/ex1/path1/script1.py")),
+        (
+            None,
+            [
+                Path("cwd/packA/ex1/path1/script1.py"),
+                Path("cwd/packA/ex2/script3.py"),
+            ],
+        ),
+        # input is a target dir that doesn't exist yet
+        # expected target dir to be created and examples copied there
+        (
+            Path("user_target"),
+            [
+                Path("cwd/user_target/packA/ex1/path1/script1.py"),
+                Path("cwd/user_target/packA/ex2/script3.py"),
+            ],
+        ),
+        # input is a target dir that already exists
+        # expected examples copied into existing dir
+        (
+            Path("existing_target"),
+            [
+                Path("cwd/existing_target/packA/ex1/path1/script1.py"),
+                Path("cwd/existing_target/packA/ex2/script3.py"),
+            ],
+        ),
     ],
 )
-def test_copy_examples_location(input, expected_path, example_cases):
+def test_copy_examples_location(input, expected_paths, example_cases):
     examples_dir = example_cases / "case5"
     os.chdir(example_cases / "cwd")
     pm = PacksManager(root_path=examples_dir)
-    paths = pm.copy_examples(["packA"], target_dir=input)
-    actual = paths[0]
-    expected = example_cases / expected_path
+    pm.copy_examples(["packA"], target_dir=input)
+    target_directory = (
+        Path.cwd() if input is None else example_cases / "cwd" / input
+    )
+    actual = sorted(target_directory.rglob("*.py"))
+    expected = [example_cases / path for path in expected_paths]
     assert actual == expected
 
 

From 0a490b92e66faa4edd11db3bbb5543860a2fac2c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 22 Oct 2025 17:34:54 -0400
Subject: [PATCH 080/192] copy_examples function

---
 src/diffpy/cmi/packsmanager.py | 65 +++++++++++++++++++++++++++++++++-
 1 file changed, 64 insertions(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index c45e4cc..682a566 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -12,7 +12,7 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-
+import shutil
 from importlib.resources import as_file
 from pathlib import Path
 from typing import List, Union
@@ -149,8 +149,71 @@ def copy_examples(
             Target directory to copy examples into. Defaults to current
             working directory.
         """
+        self._target_dir = target_dir.resolve() if target_dir else Path.cwd()
+
+        if "all" in examples_to_copy:
+            self._copy_all()
+            return
+
+        for item in examples_to_copy:
+            if item in self.available_examples():
+                self._copy_pack(item)
+            elif self._is_example_name(item):
+                self._copy_example(item)
+            else:
+                self._not_found_error(item)
+        del self._target_dir
         return
 
+    def _copy_all(self):
+        """Copy all packs and examples."""
+        for pack_name in self.available_examples():
+            self._copy_pack(pack_name)
+
+    def _copy_pack(self, pack_name):
+        """Copy all examples in a single pack."""
+        examples = self.available_examples().get(pack_name, [])
+        for ex_name, ex_path in examples:
+            self._copy_tree_to_target(pack_name, ex_name, ex_path)
+
+    def _copy_example(self, example_name):
+        """Copy a single example by its name."""
+        example_found = False
+        for pack_name, examples in self.available_examples().items():
+            for ex_name, ex_path in examples:
+                if ex_name == example_name:
+                    self._copy_tree_to_target(pack_name, ex_name, ex_path)
+                    example_found = True
+        if not example_found:
+            self._not_found_error(example_name)
+
+    def _is_example_name(self, name):
+        """Return True if the given name matches any known example."""
+        for pack_name, examples in self.available_examples().items():
+            for example_name, _ in examples:
+                if example_name == name:
+                    return True
+        return False
+
+    def _copy_tree_to_target(self, pack_name, example_name, src_path):
+        """Helper to handle the actual filesystem copy."""
+        dest_dir = self._target_dir / pack_name / example_name
+        if dest_dir.exists():
+            plog.warning(
+                f"Example directory(ies): '{dest_dir.stem}' already exist. "
+                " Current versions of existing files have "
+                "been left unchanged. To overwrite, please rerun "
+                "and specify --force."
+            )
+            return
+        dest_dir.parent.mkdir(parents=True, exist_ok=True)
+        shutil.copytree(src_path, dest_dir)
+
+    def _not_found_error(self, name):
+        raise FileNotFoundError(
+            f"No examples or packs found for input: '{name}'"
+        )
+
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
 

From 6e2695d5667cd991346d89902aa552ad96e05c77 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 23 Oct 2025 10:20:09 -0400
Subject: [PATCH 081/192] rm error message function

---
 src/diffpy/cmi/packsmanager.py | 13 ++++++-------
 1 file changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 682a566..4200a48 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -161,7 +161,9 @@ def copy_examples(
             elif self._is_example_name(item):
                 self._copy_example(item)
             else:
-                self._not_found_error(item)
+                raise FileNotFoundError(
+                    f"No examples or packs found for input: '{item}'"
+                )
         del self._target_dir
         return
 
@@ -185,7 +187,9 @@ def _copy_example(self, example_name):
                     self._copy_tree_to_target(pack_name, ex_name, ex_path)
                     example_found = True
         if not example_found:
-            self._not_found_error(example_name)
+            raise FileNotFoundError(
+                f"No examples or packs found for input: '{example_name}'"
+            )
 
     def _is_example_name(self, name):
         """Return True if the given name matches any known example."""
@@ -209,11 +213,6 @@ def _copy_tree_to_target(self, pack_name, example_name, src_path):
         dest_dir.parent.mkdir(parents=True, exist_ok=True)
         shutil.copytree(src_path, dest_dir)
 
-    def _not_found_error(self, name):
-        raise FileNotFoundError(
-            f"No examples or packs found for input: '{name}'"
-        )
-
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
 

From e96988fbce5de894c17bd81dceb6c2f0a8e9ee1e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 23 Oct 2025 10:53:56 -0400
Subject: [PATCH 082/192] add test for forced overwrite of copied files

---
 tests/test_packsmanager.py | 23 +++++++++++++++++++++--
 1 file changed, 21 insertions(+), 2 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 72597fd..1a9a92c 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -192,7 +192,7 @@ def test_copy_examples(input, expected_paths, example_cases):
     pm = PacksManager(root_path=examples_dir)
     target_dir = example_cases / "user_target"
     pm.copy_examples(input, target_dir=target_dir)
-    actual = sorted(list(target_dir.rglob("*.py")))
+    actual = sorted(target_dir.rglob("*.py"))
     expected = sorted([target_dir / path for path in expected_paths])
     assert actual == expected
     for path in expected_paths:
@@ -244,7 +244,7 @@ def test_copy_examples_location(input, expected_paths, example_cases):
         Path.cwd() if input is None else example_cases / "cwd" / input
     )
     actual = sorted(target_directory.rglob("*.py"))
-    expected = [example_cases / path for path in expected_paths]
+    expected = sorted([example_cases / path for path in expected_paths])
     assert actual == expected
 
 
@@ -298,3 +298,22 @@ def test_copy_examples_bad(bad_inputs, expected, path, example_cases):
     target_dir = None if path is None else examples_dir / path
     with pytest.raises(Exception, match=re.escape(expected)):
         pm.copy_examples(bad_inputs, target_dir=target_dir)
+
+
+def test_copy_examples_force(example_cases):
+    examples_dir = example_cases / "case3"
+    pm = PacksManager(root_path=examples_dir)
+    target_dir = examples_dir / "docs" / "examples"
+    pm.copy_examples(["packA"], target_dir=target_dir, force=True)
+    expected_paths = [
+        Path("packA/ex1/script1.py"),
+        Path("packA/ex2/solution/script2.py"),
+    ]
+    actual = sorted(target_dir.rglob("*.py"))
+    expected = sorted([target_dir / path for path in expected_paths])
+    assert actual == expected
+    for path in expected_paths:
+        copied_path = target_dir / path
+        original_path = examples_dir / path
+        if copied_path.is_file() and original_path.is_file():
+            assert copied_path.read_text() == original_path.read_text()

From abfba685011691c019e510cbfd8872005e82b252 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 23 Oct 2025 10:55:31 -0400
Subject: [PATCH 083/192] Add 'force' param to copy_examples

---
 src/diffpy/cmi/packsmanager.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 4200a48..38e6c84 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -137,6 +137,7 @@ def copy_examples(
         self,
         examples_to_copy: List[str],
         target_dir: Path = None,
+        force: bool = False,
     ) -> None:
         """Copy examples or packs into the target or current working
         directory.
@@ -148,8 +149,11 @@ def copy_examples(
         target_dir : pathlib.Path, optional
             Target directory to copy examples into. Defaults to current
             working directory.
+        force : bool, optional
+            If ``True``, overwrite existing files. Defaults to ``False``.
         """
         self._target_dir = target_dir.resolve() if target_dir else Path.cwd()
+        self._force = force
 
         if "all" in examples_to_copy:
             self._copy_all()
@@ -165,6 +169,7 @@ def copy_examples(
                     f"No examples or packs found for input: '{item}'"
                 )
         del self._target_dir
+        del self._force
         return
 
     def _copy_all(self):

From d4cddf5797ccf5f24d3b08405e9f566e85d4f3b4 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 27 Oct 2025 14:37:39 -0400
Subject: [PATCH 084/192] fix copy_tree to handle warnings and errors properly

---
 src/diffpy/cmi/packsmanager.py | 19 +++++-----
 tests/test_packsmanager.py     | 66 ++++++++++++++++++----------------
 2 files changed, 46 insertions(+), 39 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 38e6c84..21f93e2 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -13,6 +13,7 @@
 #
 ##############################################################################
 import shutil
+import warnings
 from importlib.resources import as_file
 from pathlib import Path
 from typing import List, Union
@@ -150,7 +151,9 @@ def copy_examples(
             Target directory to copy examples into. Defaults to current
             working directory.
         force : bool, optional
-            If ``True``, overwrite existing files. Defaults to ``False``.
+            Defaults to ``False``. If ``True``, existing files are
+            overwritten and directories are merged
+            (extra files in the target are preserved).
         """
         self._target_dir = target_dir.resolve() if target_dir else Path.cwd()
         self._force = force
@@ -207,16 +210,16 @@ def _is_example_name(self, name):
     def _copy_tree_to_target(self, pack_name, example_name, src_path):
         """Helper to handle the actual filesystem copy."""
         dest_dir = self._target_dir / pack_name / example_name
-        if dest_dir.exists():
-            plog.warning(
+        dest_dir.parent.mkdir(parents=True, exist_ok=True)
+        if dest_dir.exists() and not self._force:
+            warn_message = (
                 f"Example directory(ies): '{dest_dir.stem}' already exist. "
-                " Current versions of existing files have "
-                "been left unchanged. To overwrite, please rerun "
-                "and specify --force."
+                "Current versions of existing files have been left unchanged. "
+                "To overwrite, please rerun and specify --force."
             )
+            warnings.warn(warn_message, UserWarning)
             return
-        dest_dir.parent.mkdir(parents=True, exist_ok=True)
-        shutil.copytree(src_path, dest_dir)
+        shutil.copytree(src_path, dest_dir, dirs_exist_ok=self._force)
 
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 1a9a92c..c8483c9 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -105,13 +105,12 @@ def test_tmp_file_structure(input, expected, example_cases):
     # Test various use cases to copy_examples on case5
     # 1) copy one example (ambiguous)
     # 2) copy list of examples from same pack (ambiguous)
-    # 3) copy list of examples from different pack (ambiguous)
-    # 4) copy one example (unambiguous)
-    # 5) copy list of examples from same pack (unambiguous)
-    # 6) copy list of examples from different pack (unambiguous)
-    # 7) copy all examples from a pack
-    # 8) copy all examples from list of packs
-    # 9) copy all examples from all packs
+    # 3) copy one example (unambiguous)
+    # 4) copy list of examples from same pack (unambiguous)
+    # 5) copy list of examples from different packs (unambiguous)
+    # 6) copy all examples from a pack
+    # 7) copy all examples from list of packs
+    # 8) copy all examples from all packs
     (  # 1) copy one example, (ambiguous)
         ["ex1"],
         [
@@ -127,41 +126,34 @@ def test_tmp_file_structure(input, expected, example_cases):
             Path("packA/ex2/script3.py"),
         ],
     ),
-    (  # 3) copy list of examples from different packs (ambiguous)
-        ["ex1", "ex1"],
-        [
-            Path("packA/ex1/path1/script1.py"),
-            Path("packB/ex1/path2/script2.py"),
-        ],
-    ),
-    (  # 4) copy one example (unambiguous)
+    (  # 3) copy one example (unambiguous)
         ["ex2"],
         [
             Path("packA/ex2/script3.py"),
         ],
     ),
-    (  # 5) copy list of examples from same pack (unambiguous)
+    (  # 4) copy list of examples from same pack (unambiguous)
         ["ex3", "ex4"],
         [
             Path("packB/ex3/script4.py"),
             Path("packB/ex4/script5.py"),
         ],
     ),
-    (  # 6) copy list of examples from different packs (unambiguous)
+    (  # 5) copy list of examples from different packs (unambiguous)
         ["ex2", "ex3"],
         [
             Path("packA/ex2/script3.py"),
             Path("packB/ex3/script4.py"),
         ],
     ),
-    (  # 7) copy all examples from a pack
+    (  # 6) copy all examples from a pack
         ["packA"],
         [
             Path("packA/ex1/path1/script1.py"),
             Path("packA/ex2/script3.py"),
         ],
     ),
-    (  # 8) copy all examples from list of packs
+    (  # 7) copy all examples from list of packs
         ["packA", "packB"],
         [
             Path("packA/ex1/path1/script1.py"),
@@ -171,7 +163,7 @@ def test_tmp_file_structure(input, expected, example_cases):
             Path("packB/ex4/script5.py"),
         ],
     ),
-    (  # 9) copy all examples from all packs
+    (  # 8) copy all examples from all packs
         ["all"],
         [
             Path("packA/ex1/path1/script1.py"),
@@ -255,7 +247,7 @@ def test_copy_examples_location(input, expected_paths, example_cases):
 # 3) Path to directory already exists
 # 4) No input provided
 @pytest.mark.parametrize(
-    "bad_inputs,expected,path",
+    "bad_inputs,expected,path,is_warning",
     [
         (
             # 1) Input not found (example or pack).
@@ -263,6 +255,7 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             ["bad_example"],
             "No examples or packs found for input: 'bad_example'",
             None,
+            False,
         ),
         (
             # 2) Mixed good example and bad input.
@@ -270,6 +263,7 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             ["ex1", "bad_example"],
             "No examples or packs found for input: 'bad_example'",
             None,
+            False,
         ),
         (
             # 3) Mixed good pack and bad input.
@@ -277,6 +271,7 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             ["packA", "bad_example"],
             "No examples or packs found for input: 'bad_example'",
             None,
+            False,
         ),
         (
             # 4) Path to directory already exists.
@@ -284,36 +279,45 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             ["ex1"],
             (
                 "Example directory(ies): 'ex1' already exist. "
-                " Current versions of existing files have "
+                "Current versions of existing files have "
                 "been left unchanged. To overwrite, please rerun "
                 "and specify --force."
             ),
             Path("docs/examples/"),
+            True,
         ),
     ],
 )
-def test_copy_examples_bad(bad_inputs, expected, path, example_cases):
+def test_copy_examples_bad(
+    bad_inputs, expected, path, is_warning, example_cases
+):
     examples_dir = example_cases / "case3"
     pm = PacksManager(root_path=examples_dir)
     target_dir = None if path is None else examples_dir / path
-    with pytest.raises(Exception, match=re.escape(expected)):
-        pm.copy_examples(bad_inputs, target_dir=target_dir)
+    if is_warning:
+        with pytest.warns(UserWarning, match=re.escape(expected)):
+            pm.copy_examples(bad_inputs, target_dir=target_dir)
+    else:
+        with pytest.raises(FileNotFoundError, match=re.escape(expected)):
+            pm.copy_examples(bad_inputs, target_dir=target_dir)
 
 
 def test_copy_examples_force(example_cases):
     examples_dir = example_cases / "case3"
     pm = PacksManager(root_path=examples_dir)
-    target_dir = examples_dir / "docs" / "examples"
-    pm.copy_examples(["packA"], target_dir=target_dir, force=True)
+    case5dir = example_cases / "case5" / "docs" / "examples"
+    pm.copy_examples(["packA"], target_dir=case5dir, force=True)
     expected_paths = [
+        Path("packA/ex1/path1/script1.py"),
         Path("packA/ex1/script1.py"),
-        Path("packA/ex2/solution/script2.py"),
+        Path("packA/ex2/solutions/script2.py"),
+        Path("packA/ex2/script3.py"),
     ]
-    actual = sorted(target_dir.rglob("*.py"))
-    expected = sorted([target_dir / path for path in expected_paths])
+    actual = sorted((case5dir / "packA").rglob("*.py"))
+    expected = sorted([case5dir / path for path in expected_paths])
     assert actual == expected
     for path in expected_paths:
-        copied_path = target_dir / path
+        copied_path = case5dir / path
         original_path = examples_dir / path
         if copied_path.is_file() and original_path.is_file():
             assert copied_path.read_text() == original_path.read_text()

From b1520231ff5adbf7a21d21a84e046cf71cde5571 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 29 Oct 2025 16:12:52 -0400
Subject: [PATCH 085/192] fix installation typo

---
 docs/source/getting-started.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
index 9e75ac9..f4d0a8e 100644
--- a/docs/source/getting-started.rst
+++ b/docs/source/getting-started.rst
@@ -28,8 +28,8 @@ To install ``diffpy.cmi``, create a new conda environment or activate an existin
 .. code-block:: bash
 
     conda create -n diffpy.cmi-env
-    conda install -c conda-forge diffpy.cmi
     conda activate diffpy.cmi-env
+    conda install -c conda-forge diffpy.cmi
 
 To confirm that the installation was successful, type
 

From e67f67f4d86b25801469304ced0a6c7a675edbaa Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 29 Oct 2025 16:14:10 -0400
Subject: [PATCH 086/192] news

---
 news/fix-typo.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/fix-typo.rst

diff --git a/news/fix-typo.rst b/news/fix-typo.rst
new file mode 100644
index 0000000..2c24335
--- /dev/null
+++ b/news/fix-typo.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* no news needed.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From f4fe60590285824fa2dfc4e93ffe187c1fe0cfca Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 14:29:51 -0400
Subject: [PATCH 087/192] pin workflow to python 3.13

---
 .github/workflows/tests-on-pr.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml
index e8ef0fc..08533f1 100644
--- a/.github/workflows/tests-on-pr.yml
+++ b/.github/workflows/tests-on-pr.yml
@@ -11,6 +11,7 @@ jobs:
       project: diffpy.cmi
       c_extension: false
       headless: false
+      python_version: 3.13
       run: |
         set -Eeuo pipefail
         echo "Test cmds"

From 74d72fcf0804bfdeafe0ce68906e4c4a6b042eaf Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 15:02:25 -0400
Subject: [PATCH 088/192] add workflow to run tests on release

---
 .github/workflows/tests-on-release.yml | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)
 create mode 100644 .github/workflows/tests-on-release.yml

diff --git a/.github/workflows/tests-on-release.yml b/.github/workflows/tests-on-release.yml
new file mode 100644
index 0000000..f15088a
--- /dev/null
+++ b/.github/workflows/tests-on-release.yml
@@ -0,0 +1,20 @@
+name: Full Tests on Release
+
+on:
+  push:
+    tags:
+      - "v*"
+
+jobs:
+  tests-on-release:
+    uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0
+    with:
+      project: diffpy.cmi
+      c_extension: false
+      headless: false
+      run: |
+        echo "Running examples"
+        export RUN_EXAMPLES=1
+        pytest --cov
+    secrets:
+      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

From 5604c491e3b3046fa72384b95194939901e01e17 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 15:13:27 -0400
Subject: [PATCH 089/192] mark test_examples so it only runs on a cmi release

---
 tests/test_examples.py | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/tests/test_examples.py b/tests/test_examples.py
index fafbfab..da5e6cb 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -1,5 +1,12 @@
+import os
 import runpy
 
+import pytest
+
+# Run example scripts only on release
+if not os.getenv("RUN_EXAMPLES"):
+    pytest.skip("Skipping test_examples.py", allow_module_level=True)
+
 
 def test_all_examples(tmp_examples):
     """Run all example scripts to ensure they execute without error."""

From a35b635934547d203cb006aad560f11c073c917a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 15:13:34 -0400
Subject: [PATCH 090/192] news

---
 news/run-ex-on-releases.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/run-ex-on-releases.rst

diff --git a/news/run-ex-on-releases.rst b/news/run-ex-on-releases.rst
new file mode 100644
index 0000000..909f6cf
--- /dev/null
+++ b/news/run-ex-on-releases.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* Changed workflow so that ``test_examples.py`` runs on release.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 380757f0b2d6f18919c59fd2d5a0158f8e4870c1 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 15:19:25 -0400
Subject: [PATCH 091/192] add instructive comment for running locally

---
 tests/test_examples.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/tests/test_examples.py b/tests/test_examples.py
index da5e6cb..4af5766 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -3,11 +3,12 @@
 
 import pytest
 
-# Run example scripts only on release
+# Run example scripts only on release.
 if not os.getenv("RUN_EXAMPLES"):
     pytest.skip("Skipping test_examples.py", allow_module_level=True)
 
 
+# To run this test locally, run `RUN_EXAMPLES=1 pytest`
 def test_all_examples(tmp_examples):
     """Run all example scripts to ensure they execute without error."""
     scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))

From eaad3f91943f938eb1dd64a47164150e9ece1ef1 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 21:04:07 -0400
Subject: [PATCH 092/192] rm env variable

---
 tests/test_examples.py | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/tests/test_examples.py b/tests/test_examples.py
index 4af5766..fafbfab 100644
--- a/tests/test_examples.py
+++ b/tests/test_examples.py
@@ -1,14 +1,6 @@
-import os
 import runpy
 
-import pytest
 
-# Run example scripts only on release.
-if not os.getenv("RUN_EXAMPLES"):
-    pytest.skip("Skipping test_examples.py", allow_module_level=True)
-
-
-# To run this test locally, run `RUN_EXAMPLES=1 pytest`
 def test_all_examples(tmp_examples):
     """Run all example scripts to ensure they execute without error."""
     scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))

From 8b03054fa7022003cd21347655abc54c2090eedd Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 21:04:23 -0400
Subject: [PATCH 093/192] add PYTEST_ADDOPT

---
 .github/workflows/tests-on-pr.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml
index e8ef0fc..d817c38 100644
--- a/.github/workflows/tests-on-pr.yml
+++ b/.github/workflows/tests-on-pr.yml
@@ -12,6 +12,7 @@ jobs:
       c_extension: false
       headless: false
       run: |
+        export PYTEST_ADDOPTS="--ignore=tests/test_examples.py"
         set -Eeuo pipefail
         echo "Test cmds"
         cmi -h

From 84ed9c02fe1e6db1d92726b47c93aa343567f783 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 21:09:59 -0400
Subject: [PATCH 094/192] workflow to run examples script manually

---
 .../{tests-on-release.yml => run-examples.yml}     | 14 ++++++--------
 1 file changed, 6 insertions(+), 8 deletions(-)
 rename .github/workflows/{tests-on-release.yml => run-examples.yml} (58%)

diff --git a/.github/workflows/tests-on-release.yml b/.github/workflows/run-examples.yml
similarity index 58%
rename from .github/workflows/tests-on-release.yml
rename to .github/workflows/run-examples.yml
index f15088a..3e44ff0 100644
--- a/.github/workflows/tests-on-release.yml
+++ b/.github/workflows/run-examples.yml
@@ -1,20 +1,18 @@
-name: Full Tests on Release
+name: Run Example Scripts
 
 on:
-  push:
-    tags:
-      - "v*"
+  workflow_dispatch:
 
 jobs:
-  tests-on-release:
+  run-examples:
     uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0
     with:
       project: diffpy.cmi
       c_extension: false
       headless: false
       run: |
-        echo "Running examples"
-        export RUN_EXAMPLES=1
-        pytest --cov
+        set -Eeuo pipefail
+        echo "Running example scripts"
+        pytest --cov tests/test_examples.py -v
     secrets:
       CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

From adac539d3e7a277569a4d29e86d5481d17b44706 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 30 Oct 2025 21:12:17 -0400
Subject: [PATCH 095/192] add step to the release checklist

---
 .github/ISSUE_TEMPLATE/release_checklist.md | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md
index 6107962..73f5184 100644
--- a/.github/ISSUE_TEMPLATE/release_checklist.md
+++ b/.github/ISSUE_TEMPLATE/release_checklist.md
@@ -6,6 +6,10 @@ labels: "release"
 assignees: ""
 ---
 
+### Run diffpy.cmi example scripts
+
+- [ ] Manually trigger the `run-examples.yml` workflow to run all example scripts.
+
 ### PyPI/GitHub rc-release preparation checklist:
 
 - [ ] All PRs/issues attached to the release are merged.

From 07cbcd736c15e4c158a0c45f2506a126caf10c1c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 12:37:19 -0400
Subject: [PATCH 096/192] add test for force and non-force to make sure files
 are copied correctly

---
 tests/test_packsmanager.py | 31 +++++++++++++++++++++++--------
 1 file changed, 23 insertions(+), 8 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index c8483c9..78814c9 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -302,17 +302,32 @@ def test_copy_examples_bad(
             pm.copy_examples(bad_inputs, target_dir=target_dir)
 
 
-def test_copy_examples_force(example_cases):
+@pytest.mark.parametrize(
+    "expected_paths,force",
+    [
+        (
+            [
+                Path("packA/ex1/script1.py"),
+                Path("packA/ex2/solutions/script2.py"),
+            ],
+            True,
+        ),
+        (
+            [
+                Path("packA/ex1/path1/script1.py"),
+                Path("packA/ex1/script1.py"),
+                Path("packA/ex2/solutions/script2.py"),
+                Path("packA/ex2/script3.py"),
+            ],
+            False,
+        ),
+    ],
+)
+def test_copy_examples_force(example_cases, expected_paths, force):
     examples_dir = example_cases / "case3"
     pm = PacksManager(root_path=examples_dir)
     case5dir = example_cases / "case5" / "docs" / "examples"
-    pm.copy_examples(["packA"], target_dir=case5dir, force=True)
-    expected_paths = [
-        Path("packA/ex1/path1/script1.py"),
-        Path("packA/ex1/script1.py"),
-        Path("packA/ex2/solutions/script2.py"),
-        Path("packA/ex2/script3.py"),
-    ]
+    pm.copy_examples(["packA"], target_dir=case5dir, force=force)
     actual = sorted((case5dir / "packA").rglob("*.py"))
     expected = sorted([case5dir / path for path in expected_paths])
     assert actual == expected

From 078b13c3ee1b7a343b87ddad2482fd95b6b4942f Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 13:15:13 -0400
Subject: [PATCH 097/192] update copy_tree_to_target to handle different
 copying cases

---
 src/diffpy/cmi/packsmanager.py | 66 +++++++++++++++++++++++++++-------
 1 file changed, 54 insertions(+), 12 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 21f93e2..91f468e 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -13,11 +13,12 @@
 #
 ##############################################################################
 import shutil
-import warnings
 from importlib.resources import as_file
 from pathlib import Path
 from typing import List, Union
 
+from rich.console import Console
+
 from diffpy.cmi.installer import (
     ParsedReq,
     install_requirements,
@@ -80,6 +81,7 @@ class PacksManager:
     def __init__(self, root_path=None) -> None:
         self.packs_dir = _installed_packs_dir(root_path)
         self.examples_dir = self._get_examples_dir()
+        self.console = Console()
 
     def _get_examples_dir(self) -> Path:
         """Return the absolute path to the installed examples directory.
@@ -207,19 +209,59 @@ def _is_example_name(self, name):
                     return True
         return False
 
-    def _copy_tree_to_target(self, pack_name, example_name, src_path):
-        """Helper to handle the actual filesystem copy."""
-        dest_dir = self._target_dir / pack_name / example_name
-        dest_dir.parent.mkdir(parents=True, exist_ok=True)
-        if dest_dir.exists() and not self._force:
-            warn_message = (
-                f"Example directory(ies): '{dest_dir.stem}' already exist. "
-                "Current versions of existing files have been left unchanged. "
-                "To overwrite, please rerun and specify --force."
+    def _copy_tree_to_target(self, pack_name, example_name, example_origin):
+        """Copy an example folder from source to the user's target
+        directory."""
+        target_dir = self._target_dir / pack_name / example_name
+        target_dir.parent.mkdir(parents=True, exist_ok=True)
+        if target_dir.exists() and self._force:
+            self._overwrite_example(
+                example_origin, target_dir, pack_name, example_name
+            )
+            return
+        if target_dir.exists():
+            self._copy_missing_files(example_origin, target_dir)
+            print(
+                f"WARNING: Example '{pack_name}/{example_name}' "
+                "already exists at the specified target directory. "
+                "Existing files were left unchanged; "
+                "new or missing files were copied. To overwrite everything, "
+                "rerun with --force."
             )
-            warnings.warn(warn_message, UserWarning)
             return
-        shutil.copytree(src_path, dest_dir, dirs_exist_ok=self._force)
+        self._copy_new_example(
+            example_origin, target_dir, pack_name, example_name
+        )
+
+    def _overwrite_example(
+        self, example_origin, target, pack_name, example_name
+    ):
+        """Delete target and copy example."""
+        shutil.rmtree(target)
+        shutil.copytree(example_origin, target)
+        self.console.print(
+            f"[green]Overwriting example '{pack_name}/{example_name}'.[/]"
+        )
+
+    def _copy_missing_files(self, example_origin, target):
+        """Copy only files and directories that are missing in the
+        target."""
+        for example_item in example_origin.rglob("*"):
+            rel_path = example_item.relative_to(example_origin)
+            target_item = target / rel_path
+            if example_item.is_dir():
+                target_item.mkdir(parents=True, exist_ok=True)
+            elif example_item.is_file() and not target_item.exists():
+                target_item.parent.mkdir(parents=True, exist_ok=True)
+                shutil.copy2(example_item, target_item)
+
+    def _copy_new_example(
+        self, example_origin, target, pack_name, example_name
+    ):
+        shutil.copytree(example_origin, target)
+        self.console.print(
+            f"[green]Copied example '{pack_name}/{example_name}'.[/]"
+        )
 
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.

From e7444d7623dfee6dec8f132aa991867e98b2a182 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 13:15:38 -0400
Subject: [PATCH 098/192] capture warning output in print statement

---
 tests/test_packsmanager.py | 17 ++++++++++-------
 1 file changed, 10 insertions(+), 7 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 78814c9..bdc9300 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -278,10 +278,11 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             # Expected: Raise a warning with the message.
             ["ex1"],
             (
-                "Example directory(ies): 'ex1' already exist. "
-                "Current versions of existing files have "
-                "been left unchanged. To overwrite, please rerun "
-                "and specify --force."
+                "WARNING: Example 'packA/ex1' already exists at "
+                "the specified target directory. "
+                "Existing files were left unchanged; new or missing "
+                "files were copied. "
+                "To overwrite everything, rerun with --force."
             ),
             Path("docs/examples/"),
             True,
@@ -289,14 +290,16 @@ def test_copy_examples_location(input, expected_paths, example_cases):
     ],
 )
 def test_copy_examples_bad(
-    bad_inputs, expected, path, is_warning, example_cases
+    bad_inputs, expected, path, is_warning, example_cases, capsys
 ):
     examples_dir = example_cases / "case3"
     pm = PacksManager(root_path=examples_dir)
     target_dir = None if path is None else examples_dir / path
     if is_warning:
-        with pytest.warns(UserWarning, match=re.escape(expected)):
-            pm.copy_examples(bad_inputs, target_dir=target_dir)
+        pm.copy_examples(bad_inputs, target_dir=target_dir)
+        captured = capsys.readouterr()
+        actual = captured.out
+        assert re.search(re.escape(expected), actual)
     else:
         with pytest.raises(FileNotFoundError, match=re.escape(expected)):
             pm.copy_examples(bad_inputs, target_dir=target_dir)

From c792c0b37040d2b8eabecc91f02f0470e4ca8e69 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 13:21:17 -0400
Subject: [PATCH 099/192] add rich to conda.txt

---
 requirements/conda.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/requirements/conda.txt b/requirements/conda.txt
index e9bdbc1..3248c7e 100644
--- a/requirements/conda.txt
+++ b/requirements/conda.txt
@@ -4,3 +4,4 @@ PyYAML
 diffpy.utils
 diffpy.srfit
 diffpy.structure
+rich

From 7d7a2a3ad7f2eef700700aaf09cb15a8cad23b8f Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 14:48:23 -0400
Subject: [PATCH 100/192] add UC comments

---
 tests/test_packsmanager.py | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index bdc9300..62d2168 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -309,14 +309,16 @@ def test_copy_examples_bad(
     "expected_paths,force",
     [
         (
-            [
+            [  # UC1: copy examples to target dir with overwrite
+                # expected: Existing files are overwritten and new files copied
                 Path("packA/ex1/script1.py"),
                 Path("packA/ex2/solutions/script2.py"),
             ],
             True,
         ),
         (
-            [
+            [  # UC2: copy examples to target dir without overwrite
+                # expected: Existing files are left unchanged; new files copied
                 Path("packA/ex1/path1/script1.py"),
                 Path("packA/ex1/script1.py"),
                 Path("packA/ex2/solutions/script2.py"),

From fff1bbe0975cff75d42f17b4ce6e951658762792 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:12:59 -0400
Subject: [PATCH 101/192] change test name to validate_examples.py

---
 tests/validate_examples.py | 12 ++++++++++++
 1 file changed, 12 insertions(+)
 create mode 100644 tests/validate_examples.py

diff --git a/tests/validate_examples.py b/tests/validate_examples.py
new file mode 100644
index 0000000..fafbfab
--- /dev/null
+++ b/tests/validate_examples.py
@@ -0,0 +1,12 @@
+import runpy
+
+
+def test_all_examples(tmp_examples):
+    """Run all example scripts to ensure they execute without error."""
+    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    # sort list so that fitBulkNi.py runs first
+    scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
+    for script in scripts:
+        script_relative_path = script.relative_to(tmp_examples)
+        print(f"Testing {script_relative_path}")
+        runpy.run_path(str(script), run_name="__main__")

From 980422975e6725459634af926f575480680731b4 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:14:11 -0400
Subject: [PATCH 102/192] add workflow to run examples scripts manually

---
 .github/workflows/validate-examples.yml | 52 +++++++++++++++++++++++++
 1 file changed, 52 insertions(+)
 create mode 100644 .github/workflows/validate-examples.yml

diff --git a/.github/workflows/validate-examples.yml b/.github/workflows/validate-examples.yml
new file mode 100644
index 0000000..7c4d1e2
--- /dev/null
+++ b/.github/workflows/validate-examples.yml
@@ -0,0 +1,52 @@
+name: Validate Examples
+
+on:
+  workflow_dispatch:
+
+jobs:
+  validate-examples:
+    defaults:
+      run:
+        shell: bash -l {0}
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Check out repository
+        uses: actions/checkout@v4
+
+      - name: Initialize miniconda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: test
+          channels: conda-forge
+          auto-update-conda: true
+          auto-activate-base: false
+          python-version: 3.13
+
+      - name: Conda config
+        run: >-
+          conda config --set always_yes yes
+          --set changeps1 no
+
+      - name: Install dependencies
+        run: |
+          conda install --file requirements/conda.txt
+          conda install --file requirements/tests.txt
+
+          if [ -d requirements/packs ]; then
+            for f in requirements/packs/*.txt; do
+              if [ -f "$f" ]; then
+                echo "Installing dependencies from $f"
+                conda install --file "$f"
+              fi
+            done
+          fi
+
+          python -m pip install . --no-deps
+
+      - name: Run example scripts
+        run: |
+          set -Eeuo pipefail
+          echo "Running example scripts"
+          pytest tests/validate_examples.py -v --cov

From 8d7a3b6dca8f780b68aa6d76b5dcfb4262edbaef Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:14:52 -0400
Subject: [PATCH 103/192] fix name in release checklist

---
 .github/ISSUE_TEMPLATE/release_checklist.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md
index 73f5184..5be9636 100644
--- a/.github/ISSUE_TEMPLATE/release_checklist.md
+++ b/.github/ISSUE_TEMPLATE/release_checklist.md
@@ -8,7 +8,7 @@ assignees: ""
 
 ### Run diffpy.cmi example scripts
 
-- [ ] Manually trigger the `run-examples.yml` workflow to run all example scripts.
+- [ ] Manually trigger the `validate-examples.yml` workflow to run all example scripts.
 
 ### PyPI/GitHub rc-release preparation checklist:
 

From 220ed1ae4f30571b686086dd61f9697c7a5cc018 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:15:14 -0400
Subject: [PATCH 104/192] test file name change

---
 tests/test_examples.py | 12 ------------
 1 file changed, 12 deletions(-)
 delete mode 100644 tests/test_examples.py

diff --git a/tests/test_examples.py b/tests/test_examples.py
deleted file mode 100644
index fafbfab..0000000
--- a/tests/test_examples.py
+++ /dev/null
@@ -1,12 +0,0 @@
-import runpy
-
-
-def test_all_examples(tmp_examples):
-    """Run all example scripts to ensure they execute without error."""
-    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
-    # sort list so that fitBulkNi.py runs first
-    scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
-    for script in scripts:
-        script_relative_path = script.relative_to(tmp_examples)
-        print(f"Testing {script_relative_path}")
-        runpy.run_path(str(script), run_name="__main__")

From 5a5d5a9e51ad86f8a7a2422662542343a2cbd91e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:15:52 -0400
Subject: [PATCH 105/192] remove PYTEST_ADDOPTS

---
 .github/workflows/run-examples.yml | 18 ------------------
 .github/workflows/tests-on-pr.yml  |  1 -
 2 files changed, 19 deletions(-)
 delete mode 100644 .github/workflows/run-examples.yml

diff --git a/.github/workflows/run-examples.yml b/.github/workflows/run-examples.yml
deleted file mode 100644
index 3e44ff0..0000000
--- a/.github/workflows/run-examples.yml
+++ /dev/null
@@ -1,18 +0,0 @@
-name: Run Example Scripts
-
-on:
-  workflow_dispatch:
-
-jobs:
-  run-examples:
-    uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0
-    with:
-      project: diffpy.cmi
-      c_extension: false
-      headless: false
-      run: |
-        set -Eeuo pipefail
-        echo "Running example scripts"
-        pytest --cov tests/test_examples.py -v
-    secrets:
-      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml
index d817c38..e8ef0fc 100644
--- a/.github/workflows/tests-on-pr.yml
+++ b/.github/workflows/tests-on-pr.yml
@@ -12,7 +12,6 @@ jobs:
       c_extension: false
       headless: false
       run: |
-        export PYTEST_ADDOPTS="--ignore=tests/test_examples.py"
         set -Eeuo pipefail
         echo "Test cmds"
         cmi -h

From e813014c3e3abf5ad2b59e84e3f40a7b4258ae62 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:16:38 -0400
Subject: [PATCH 106/192] remove -v pytest flag

---
 .github/workflows/validate-examples.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/validate-examples.yml b/.github/workflows/validate-examples.yml
index 7c4d1e2..7e57ae1 100644
--- a/.github/workflows/validate-examples.yml
+++ b/.github/workflows/validate-examples.yml
@@ -49,4 +49,4 @@ jobs:
         run: |
           set -Eeuo pipefail
           echo "Running example scripts"
-          pytest tests/validate_examples.py -v --cov
+          pytest tests/validate_examples.py --cov

From d73618b2b03aba9a17762516cce163afce2f042a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:18:08 -0400
Subject: [PATCH 107/192] news update

---
 news/run-ex-on-releases.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/news/run-ex-on-releases.rst b/news/run-ex-on-releases.rst
index 909f6cf..20c2924 100644
--- a/news/run-ex-on-releases.rst
+++ b/news/run-ex-on-releases.rst
@@ -1,10 +1,10 @@
 **Added:**
 
-* <news item>
+* Add workflow to run ``examples/validate_examples.py`` manually.
 
 **Changed:**
 
-* Changed workflow so that ``test_examples.py`` runs on release.
+* Changed workflow so that ``validate_examples.py`` is ran only on manual triggers.
 
 **Deprecated:**
 

From 52a67525e72b81a318200562e7a6680811c0636b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:25:28 -0400
Subject: [PATCH 108/192] use ANSI color code for now

---
 src/diffpy/cmi/packsmanager.py | 15 +++++----------
 tests/test_packsmanager.py     |  4 ++--
 2 files changed, 7 insertions(+), 12 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 91f468e..af73492 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -17,8 +17,6 @@
 from pathlib import Path
 from typing import List, Union
 
-from rich.console import Console
-
 from diffpy.cmi.installer import (
     ParsedReq,
     install_requirements,
@@ -81,7 +79,6 @@ class PacksManager:
     def __init__(self, root_path=None) -> None:
         self.packs_dir = _installed_packs_dir(root_path)
         self.examples_dir = self._get_examples_dir()
-        self.console = Console()
 
     def _get_examples_dir(self) -> Path:
         """Return the absolute path to the installed examples directory.
@@ -222,8 +219,8 @@ def _copy_tree_to_target(self, pack_name, example_name, example_origin):
         if target_dir.exists():
             self._copy_missing_files(example_origin, target_dir)
             print(
-                f"WARNING: Example '{pack_name}/{example_name}' "
-                "already exists at the specified target directory. "
+                f"\033[33mWARNING:\033[0m Example '{pack_name}/{example_name}'"
+                " already exists at the specified target directory. "
                 "Existing files were left unchanged; "
                 "new or missing files were copied. To overwrite everything, "
                 "rerun with --force."
@@ -239,8 +236,8 @@ def _overwrite_example(
         """Delete target and copy example."""
         shutil.rmtree(target)
         shutil.copytree(example_origin, target)
-        self.console.print(
-            f"[green]Overwriting example '{pack_name}/{example_name}'.[/]"
+        print(
+            f"\033[32mOverwriting example '{pack_name}/{example_name}'.\033[0m"
         )
 
     def _copy_missing_files(self, example_origin, target):
@@ -259,9 +256,7 @@ def _copy_new_example(
         self, example_origin, target, pack_name, example_name
     ):
         shutil.copytree(example_origin, target)
-        self.console.print(
-            f"[green]Copied example '{pack_name}/{example_name}'.[/]"
-        )
+        print(f"\033[32mCopied example '{pack_name}/{example_name}'.\033[0m")
 
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 62d2168..a9204c1 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -278,8 +278,8 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             # Expected: Raise a warning with the message.
             ["ex1"],
             (
-                "WARNING: Example 'packA/ex1' already exists at "
-                "the specified target directory. "
+                "\033[33mWARNING:\033[0m Example 'packA/ex1' already exists at"
+                " the specified target directory. "
                 "Existing files were left unchanged; new or missing "
                 "files were copied. "
                 "To overwrite everything, rerun with --force."

From 611bdf5e57ff6c81bda322fb83b351a3102e5cc3 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 15:26:18 -0400
Subject: [PATCH 109/192] rm rich from reqs

---
 requirements/conda.txt | 1 -
 1 file changed, 1 deletion(-)

diff --git a/requirements/conda.txt b/requirements/conda.txt
index 3248c7e..e9bdbc1 100644
--- a/requirements/conda.txt
+++ b/requirements/conda.txt
@@ -4,4 +4,3 @@ PyYAML
 diffpy.utils
 diffpy.srfit
 diffpy.structure
-rich

From d6f34e0abf3a70c4e6b455dbedd3e13e4b117fe9 Mon Sep 17 00:00:00 2001
From: Caden Myers <158210249+cadenmyers13@users.noreply.github.com>
Date: Fri, 31 Oct 2025 19:58:43 -0400
Subject: [PATCH 110/192] Rm colors from print

---
 src/diffpy/cmi/packsmanager.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index af73492..1f40292 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -219,7 +219,7 @@ def _copy_tree_to_target(self, pack_name, example_name, example_origin):
         if target_dir.exists():
             self._copy_missing_files(example_origin, target_dir)
             print(
-                f"\033[33mWARNING:\033[0m Example '{pack_name}/{example_name}'"
+                f"WARNING: Example '{pack_name}/{example_name}'"
                 " already exists at the specified target directory. "
                 "Existing files were left unchanged; "
                 "new or missing files were copied. To overwrite everything, "
@@ -237,7 +237,7 @@ def _overwrite_example(
         shutil.rmtree(target)
         shutil.copytree(example_origin, target)
         print(
-            f"\033[32mOverwriting example '{pack_name}/{example_name}'.\033[0m"
+            f"Overwriting example '{pack_name}/{example_name}'."
         )
 
     def _copy_missing_files(self, example_origin, target):
@@ -256,7 +256,7 @@ def _copy_new_example(
         self, example_origin, target, pack_name, example_name
     ):
         shutil.copytree(example_origin, target)
-        print(f"\033[32mCopied example '{pack_name}/{example_name}'.\033[0m")
+        print(f"Copied example '{pack_name}/{example_name}'.")
 
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.

From 087851bf95b2b00e6a555e34889407289719f967 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Fri, 31 Oct 2025 23:58:55 +0000
Subject: [PATCH 111/192] [pre-commit.ci] auto fixes from pre-commit hooks

---
 src/diffpy/cmi/packsmanager.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 1f40292..8c2f431 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -236,9 +236,7 @@ def _overwrite_example(
         """Delete target and copy example."""
         shutil.rmtree(target)
         shutil.copytree(example_origin, target)
-        print(
-            f"Overwriting example '{pack_name}/{example_name}'."
-        )
+        print(f"Overwriting example '{pack_name}/{example_name}'.")
 
     def _copy_missing_files(self, example_origin, target):
         """Copy only files and directories that are missing in the

From 87c1f43e6663174368fd47a36a44fe880263403a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 20:01:59 -0400
Subject: [PATCH 112/192] rm color from test

---
 tests/test_packsmanager.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index a9204c1..bc93275 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -278,7 +278,7 @@ def test_copy_examples_location(input, expected_paths, example_cases):
             # Expected: Raise a warning with the message.
             ["ex1"],
             (
-                "\033[33mWARNING:\033[0m Example 'packA/ex1' already exists at"
+                "WARNING: Example 'packA/ex1' already exists at"
                 " the specified target directory. "
                 "Existing files were left unchanged; new or missing "
                 "files were copied. "

From 8dc85e5cd07836016139e61d2c61ca435d8aacd5 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 20:10:22 -0400
Subject: [PATCH 113/192] mv temp dir to validators, create validators dir

---
 tests/conftest.py               | 17 -----------------
 tests/validate_examples.py      | 12 ------------
 validators/validate_examples.py | 32 ++++++++++++++++++++++++++++++++
 3 files changed, 32 insertions(+), 29 deletions(-)
 delete mode 100644 tests/validate_examples.py
 create mode 100644 validators/validate_examples.py

diff --git a/tests/conftest.py b/tests/conftest.py
index 5a4edca..658294d 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,26 +1,9 @@
 import json
-import shutil
 from pathlib import Path
 
 import matplotlib
 import pytest
 
-PROJECT_ROOT = Path(__file__).resolve().parents[1]
-EXAMPLES_ROOT = PROJECT_ROOT / "docs" / "examples"
-
-
-@pytest.fixture(scope="session")
-def tmp_examples(tmp_path_factory):
-    """Copy the entire examples/ tree into a temp directory once per
-    test session.
-
-    Returns the path to that copy.
-    """
-    tmpdir = tmp_path_factory.mktemp("examples")
-    tmp_examples = tmpdir / "examples"
-    shutil.copytree(EXAMPLES_ROOT, tmp_examples)
-    yield tmp_examples
-
 
 @pytest.fixture(scope="session")
 def example_cases(tmp_path_factory):
diff --git a/tests/validate_examples.py b/tests/validate_examples.py
deleted file mode 100644
index fafbfab..0000000
--- a/tests/validate_examples.py
+++ /dev/null
@@ -1,12 +0,0 @@
-import runpy
-
-
-def test_all_examples(tmp_examples):
-    """Run all example scripts to ensure they execute without error."""
-    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
-    # sort list so that fitBulkNi.py runs first
-    scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
-    for script in scripts:
-        script_relative_path = script.relative_to(tmp_examples)
-        print(f"Testing {script_relative_path}")
-        runpy.run_path(str(script), run_name="__main__")
diff --git a/validators/validate_examples.py b/validators/validate_examples.py
new file mode 100644
index 0000000..3fd2cde
--- /dev/null
+++ b/validators/validate_examples.py
@@ -0,0 +1,32 @@
+import runpy
+import shutil
+from pathlib import Path
+
+import pytest
+
+PROJECT_ROOT = Path(__file__).resolve().parents[1]
+EXAMPLES_ROOT = PROJECT_ROOT / "docs" / "examples"
+
+
+@pytest.fixture(scope="session")
+def tmp_examples(tmp_path_factory):
+    """Copy the entire examples/ tree into a temp directory once per
+    test session.
+
+    Returns the path to that copy.
+    """
+    tmpdir = tmp_path_factory.mktemp("examples")
+    tmp_examples = tmpdir / "examples"
+    shutil.copytree(EXAMPLES_ROOT, tmp_examples)
+    yield tmp_examples
+
+
+def test_all_examples(tmp_examples):
+    """Run all example scripts to ensure they execute without error."""
+    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    # sort list so that fitBulkNi.py runs first
+    scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1)
+    for script in scripts:
+        script_relative_path = script.relative_to(tmp_examples)
+        print(f"Testing {script_relative_path}")
+        runpy.run_path(str(script), run_name="__main__")

From ca07824ce80bcc9a73c03c35531b37b6d580a21a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 31 Oct 2025 20:12:20 -0400
Subject: [PATCH 114/192] change dir in CI

---
 .github/workflows/validate-examples.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/validate-examples.yml b/.github/workflows/validate-examples.yml
index 7e57ae1..2ccf311 100644
--- a/.github/workflows/validate-examples.yml
+++ b/.github/workflows/validate-examples.yml
@@ -49,4 +49,4 @@ jobs:
         run: |
           set -Eeuo pipefail
           echo "Running example scripts"
-          pytest tests/validate_examples.py --cov
+          pytest validators/validate_examples.py --cov

From 58569a86018b6eae5b96c19e27c8c20101a3183f Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 10:01:48 -0500
Subject: [PATCH 115/192] use as_posix to handle path differences on windows

---
 tests/test_packsmanager.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index bc93275..7f02b1a 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -15,8 +15,9 @@ def paths_and_names_match(expected, actual, root):
     for (exp_name, exp_path), (act_name, act_path) in zip(expected, actual):
         if exp_name != act_name:
             return False
-        actual_rel_path = str(act_path.relative_to(root))
-        if actual_rel_path != exp_path:
+        actual_rel_path = act_path.relative_to(root).as_posix()
+        expected_path_norm = Path(exp_path).as_posix()
+        if actual_rel_path != expected_path_norm:
             return False
     return True
 

From 034ebf79940752369be3d314b6f6ab3392673538 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 10:07:20 -0500
Subject: [PATCH 116/192] pin python 3.12 and 3.13 in matrix testing

---
 .github/workflows/matrix-and-codecov-on-merge-to-main.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
index 8d863f3..11abac5 100644
--- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
+++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
@@ -17,6 +17,7 @@ jobs:
       project: diffpy.cmi
       c_extension: false
       headless: false
+      python_versions: "3.13"
       run: |
         set -Eeuo pipefail
         echo "Test cmds"

From 6d5f3a927e23ed7aac8d5c63e3ee95765c4e0127 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 10:08:41 -0500
Subject: [PATCH 117/192] typo in python_versions

---
 .github/workflows/matrix-and-codecov-on-merge-to-main.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
index 11abac5..6a77d79 100644
--- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
+++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
@@ -17,7 +17,7 @@ jobs:
       project: diffpy.cmi
       c_extension: false
       headless: false
-      python_versions: "3.13"
+      python_versions: "3.12, 3.13"
       run: |
         set -Eeuo pipefail
         echo "Test cmds"

From 2cb4526ac5ea8522eeee3c7224cd19fbafaee668 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 10:11:14 -0500
Subject: [PATCH 118/192] news

---
 news/windows-ci.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/windows-ci.rst

diff --git a/news/windows-ci.rst b/news/windows-ci.rst
new file mode 100644
index 0000000..3230383
--- /dev/null
+++ b/news/windows-ci.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* Removed matrix testing for Python 3.14.
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From ee977afdb8007ecb6599fb15f765d4c0598cba15 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 12:39:37 -0500
Subject: [PATCH 119/192] rm python pin in both workflows

---
 .github/workflows/matrix-and-codecov-on-merge-to-main.yml | 1 -
 .github/workflows/tests-on-pr.yml                         | 1 -
 2 files changed, 2 deletions(-)

diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
index 6a77d79..8d863f3 100644
--- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
+++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
@@ -17,7 +17,6 @@ jobs:
       project: diffpy.cmi
       c_extension: false
       headless: false
-      python_versions: "3.12, 3.13"
       run: |
         set -Eeuo pipefail
         echo "Test cmds"
diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml
index 08533f1..e8ef0fc 100644
--- a/.github/workflows/tests-on-pr.yml
+++ b/.github/workflows/tests-on-pr.yml
@@ -11,7 +11,6 @@ jobs:
       project: diffpy.cmi
       c_extension: false
       headless: false
-      python_version: 3.13
       run: |
         set -Eeuo pipefail
         echo "Test cmds"

From 74bacce007b1f0db60aff9a4af3f03a98045608a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 12:41:43 -0500
Subject: [PATCH 120/192] fix news

---
 news/windows-ci.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/news/windows-ci.rst b/news/windows-ci.rst
index 3230383..ae663d1 100644
--- a/news/windows-ci.rst
+++ b/news/windows-ci.rst
@@ -12,11 +12,11 @@
 
 **Removed:**
 
-* Removed matrix testing for Python 3.14.
+* <news item>
 
 **Fixed:**
 
-* <news item>
+* Fixed how paths are handled in tests for different operating systems.
 
 **Security:**
 

From cfda20798db1d656384691b3429e4c615cdfc3ca Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 3 Nov 2025 12:48:51 -0500
Subject: [PATCH 121/192] rm python 3.14 support and add python 3.11 support

---
 news/bump-version.rst | 23 -----------------------
 pyproject.toml        |  4 ++--
 2 files changed, 2 insertions(+), 25 deletions(-)
 delete mode 100644 news/bump-version.rst

diff --git a/news/bump-version.rst b/news/bump-version.rst
deleted file mode 100644
index 2be63cb..0000000
--- a/news/bump-version.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add support for Python 3.14
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* Remove support for Python 3.11
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/pyproject.toml b/pyproject.toml
index bea7171..7f46926 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -14,7 +14,7 @@ maintainers = [
 description = "Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data."
 keywords = ['modelling', 'regression', 'diffraction', 'PDF', 'complex-modeling']
 readme = "README.rst"
-requires-python = ">=3.12, <3.15"
+requires-python = ">=3.11, <3.14"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -25,9 +25,9 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
+        'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
         'Programming Language :: Python :: 3.13',
-        'Programming Language :: Python :: 3.14',
         'Topic :: Scientific/Engineering :: Physics',
         'Topic :: Scientific/Engineering :: Chemistry',
 ]

From 5ad9fff3d36bdd8d19db53eb557ec9b61e592234 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 10:25:04 -0500
Subject: [PATCH 122/192] api for print_info

---
 src/diffpy/cmi/packsmanager.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 8c2f431..154fc2a 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -256,6 +256,10 @@ def _copy_new_example(
         shutil.copytree(example_origin, target)
         print(f"Copied example '{pack_name}/{example_name}'.")
 
+    def print_info(self) -> None:
+        """Print information about available packs and examples."""
+        return
+
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
 

From 0465c801c8ffab0af80ccbd6ac9f97611e1877fb Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 10:26:36 -0500
Subject: [PATCH 123/192] temp dir for print_info test

---
 tests/conftest.py | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)

diff --git a/tests/conftest.py b/tests/conftest.py
index 263a20a..5214bd3 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -5,6 +5,26 @@
 import pytest
 
 
+@pytest.fixture(scope="function")
+def temp_dir_print_info(tmp_path_factory):
+    root_temp_dir = tmp_path_factory.mktemp("temp")
+    examples_dir = root_temp_dir / "docs" / "examples"
+    packs_dir = root_temp_dir / "requirements" / "packs"
+    packs_dir.mkdir(parents=True, exist_ok=True)
+    fake_env = root_temp_dir / "fake_env"
+    fake_env.mkdir(parents=True, exist_ok=True)
+
+    (packs_dir / "packa.txt").write_text("packaging")
+    (packs_dir / "packb.txt").write_text("matplotlib")
+    (examples_dir / "packA" / "ex1").mkdir(parents=True, exist_ok=True)
+    (examples_dir / "packA" / "ex2").mkdir(parents=True, exist_ok=True)
+    (examples_dir / "packB" / "ex1").mkdir(parents=True, exist_ok=True)
+    (examples_dir / "packB" / "ex3").mkdir(parents=True, exist_ok=True)
+    (examples_dir / "packB" / "ex4").mkdir(parents=True, exist_ok=True)
+
+    yield root_temp_dir
+
+
 @pytest.fixture(scope="function")
 def example_cases(tmp_path_factory):
     """Copy the entire examples tree into a temp directory once per test

From cdc14f7b94ec4be4fdec64baedf70029e58ebcf0 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 10:27:15 -0500
Subject: [PATCH 124/192] print_info test

---
 tests/test_packsmanager.py | 44 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 44 insertions(+)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 7f02b1a..77d927b 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,5 +1,7 @@
 import os
 import re
+import subprocess
+import venv
 from pathlib import Path
 
 import pytest
@@ -342,3 +344,45 @@ def test_copy_examples_force(example_cases, expected_paths, force):
         original_path = examples_dir / path
         if copied_path.is_file() and original_path.is_file():
             assert copied_path.read_text() == original_path.read_text()
+
+
+install_params = [
+    (  # input: install requirements for packA
+        # expected: print_info output showing packA installed but not packB
+        ("packA",),
+        """Installed Packs:
+  packA
+
+Available Packs to Install:
+  packB
+
+Examples:
+  packA:
+   - ex1
+   - ex2
+  packB:
+   - ex1
+   - ex3
+   - ex4""",
+    ),
+]
+
+
+@pytest.mark.parametrize("packs_to_install,expected", install_params)
+def test_print_info(packs_to_install, expected, temp_dir_print_info, capsys):
+    env_dir = temp_dir_print_info / "fake_env"
+    req_dir = temp_dir_print_info / "requirements" / "packs"
+    venv.EnvBuilder(with_pip=True).create(env_dir)
+    for pack in packs_to_install:
+        req_file = req_dir / f"{pack.lower()}.txt"
+        subprocess.run(
+            [str(env_dir / "bin" / "pip"), "install", "-r", str(req_file)],
+            check=True,
+            capture_output=True,
+            text=True,
+        )
+    pm = PacksManager(root_path=temp_dir_print_info)
+    pm.print_info()
+    captured = capsys.readouterr()
+    actual = captured.out
+    assert actual.strip() == expected.strip()

From 7283add88c69d02006d603ccea2db6ad8150849b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 10:28:18 -0500
Subject: [PATCH 125/192] news

---
 news/printing-info.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/printing-info.rst

diff --git a/news/printing-info.rst b/news/printing-info.rst
new file mode 100644
index 0000000..bf89a6d
--- /dev/null
+++ b/news/printing-info.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Added test for ``print_info`` function.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 794c93ec7e6301fd047b3b43e641dc778694d089 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 11:40:56 -0500
Subject: [PATCH 126/192] update news

---
 news/printing-info.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/news/printing-info.rst b/news/printing-info.rst
index bf89a6d..7d48461 100644
--- a/news/printing-info.rst
+++ b/news/printing-info.rst
@@ -1,6 +1,6 @@
 **Added:**
 
-* Added test for ``print_info`` function.
+* Added ``print_info`` function.
 
 **Changed:**
 

From 5efb57163f41f3cc3d2cc4a12fce22df6e10cc7c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 11:42:14 -0500
Subject: [PATCH 127/192] add req files to case5 dir

---
 tests/conftest.py | 26 ++++++--------------------
 1 file changed, 6 insertions(+), 20 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index 5214bd3..ee1b5be 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -5,26 +5,6 @@
 import pytest
 
 
-@pytest.fixture(scope="function")
-def temp_dir_print_info(tmp_path_factory):
-    root_temp_dir = tmp_path_factory.mktemp("temp")
-    examples_dir = root_temp_dir / "docs" / "examples"
-    packs_dir = root_temp_dir / "requirements" / "packs"
-    packs_dir.mkdir(parents=True, exist_ok=True)
-    fake_env = root_temp_dir / "fake_env"
-    fake_env.mkdir(parents=True, exist_ok=True)
-
-    (packs_dir / "packa.txt").write_text("packaging")
-    (packs_dir / "packb.txt").write_text("matplotlib")
-    (examples_dir / "packA" / "ex1").mkdir(parents=True, exist_ok=True)
-    (examples_dir / "packA" / "ex2").mkdir(parents=True, exist_ok=True)
-    (examples_dir / "packB" / "ex1").mkdir(parents=True, exist_ok=True)
-    (examples_dir / "packB" / "ex3").mkdir(parents=True, exist_ok=True)
-    (examples_dir / "packB" / "ex4").mkdir(parents=True, exist_ok=True)
-
-    yield root_temp_dir
-
-
 @pytest.fixture(scope="function")
 def example_cases(tmp_path_factory):
     """Copy the entire examples tree into a temp directory once per test
@@ -116,6 +96,12 @@ def example_cases(tmp_path_factory):
     case5req_dir = root_temp_dir / "case5" / "requirements" / "packs"
     case5req_dir.mkdir(parents=True, exist_ok=True)
 
+    case5req_dir = root_temp_dir / "requirements" / "packs"
+    fake_env = root_temp_dir / "case5" / "fake_env"
+    fake_env.mkdir(parents=True, exist_ok=True)
+    (case5req_dir / "packa.txt").write_text("packaging")
+    (case5req_dir / "packb.txt").write_text("numpy")
+
     yield root_temp_dir
 
 

From 6d357450a661046b4344a513274dabf62489aef8 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 11:43:00 -0500
Subject: [PATCH 128/192] update test with example_cases fixture

---
 tests/test_packsmanager.py | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 77d927b..d11da31 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -351,16 +351,16 @@ def test_copy_examples_force(example_cases, expected_paths, force):
         # expected: print_info output showing packA installed but not packB
         ("packA",),
         """Installed Packs:
-  packA
+  packa
 
 Available Packs to Install:
-  packB
+  packb
 
 Examples:
-  packA:
+  packa:
    - ex1
    - ex2
-  packB:
+  packb:
    - ex1
    - ex3
    - ex4""",
@@ -369,9 +369,10 @@ def test_copy_examples_force(example_cases, expected_paths, force):
 
 
 @pytest.mark.parametrize("packs_to_install,expected", install_params)
-def test_print_info(packs_to_install, expected, temp_dir_print_info, capsys):
-    env_dir = temp_dir_print_info / "fake_env"
-    req_dir = temp_dir_print_info / "requirements" / "packs"
+def test_print_info(packs_to_install, expected, example_cases, capsys):
+    case5dir = example_cases / "case5"
+    env_dir = case5dir / "fake_env"
+    req_dir = case5dir / "requirements" / "packs"
     venv.EnvBuilder(with_pip=True).create(env_dir)
     for pack in packs_to_install:
         req_file = req_dir / f"{pack.lower()}.txt"
@@ -381,7 +382,7 @@ def test_print_info(packs_to_install, expected, temp_dir_print_info, capsys):
             capture_output=True,
             text=True,
         )
-    pm = PacksManager(root_path=temp_dir_print_info)
+    pm = PacksManager(root_path=case5dir)
     pm.print_info()
     captured = capsys.readouterr()
     actual = captured.out

From d591fdd943d607d978edb3ede290ce2b98619d1b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 11:53:05 -0500
Subject: [PATCH 129/192] fix bug in temp dir structure

---
 tests/conftest.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index ee1b5be..d6af927 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -96,7 +96,6 @@ def example_cases(tmp_path_factory):
     case5req_dir = root_temp_dir / "case5" / "requirements" / "packs"
     case5req_dir.mkdir(parents=True, exist_ok=True)
 
-    case5req_dir = root_temp_dir / "requirements" / "packs"
     fake_env = root_temp_dir / "case5" / "fake_env"
     fake_env.mkdir(parents=True, exist_ok=True)
     (case5req_dir / "packa.txt").write_text("packaging")

From a9752b4ba8a524b2d813530306cef07269f10a13 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 12:22:58 -0500
Subject: [PATCH 130/192] use requests and attrs because theyre not listed in
 requirements

---
 tests/conftest.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index d6af927..af72bd5 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -98,8 +98,8 @@ def example_cases(tmp_path_factory):
 
     fake_env = root_temp_dir / "case5" / "fake_env"
     fake_env.mkdir(parents=True, exist_ok=True)
-    (case5req_dir / "packa.txt").write_text("packaging")
-    (case5req_dir / "packb.txt").write_text("numpy")
+    (case5req_dir / "packA.txt").write_text("requests")
+    (case5req_dir / "packB.txt").write_text("attrs")
 
     yield root_temp_dir
 

From fcfd47ed8845a7218aaad4e4bff2b457b735317b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 12:23:30 -0500
Subject: [PATCH 131/192] add the print_info function

---
 src/diffpy/cmi/packsmanager.py | 26 ++++++++++++++++++++++----
 1 file changed, 22 insertions(+), 4 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 154fc2a..ab8ed98 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -256,10 +256,6 @@ def _copy_new_example(
         shutil.copytree(example_origin, target)
         print(f"Copied example '{pack_name}/{example_name}'.")
 
-    def print_info(self) -> None:
-        """Print information about available packs and examples."""
-        return
-
     def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path:
         """Resolve a pack identifier to an absolute .txt path.
 
@@ -351,3 +347,25 @@ def install_pack(self, identifier: str | Path) -> None:
             plog.info("Pack '%s' installation complete.", path.stem)
         else:
             plog.error("Pack '%s' installation failed.", path.stem)
+
+    def print_info(self) -> None:
+        """Print information about available packs and examples."""
+        uninstall_packs = []
+        installed_packs = []
+        for pack in self.available_packs():
+            if self.check_pack(pack):
+                installed_packs.append(pack)
+            else:
+                uninstall_packs.append(pack)
+        print("Installed Packs:")
+        for pack in installed_packs:
+            print(f"  {pack}")
+        print("\nAvailable Packs to Install:")
+        for pack in uninstall_packs:
+            print(f"  {pack}")
+        print("\nExamples:")
+        examples_dict = self.available_examples()
+        for pack, examples in examples_dict.items():
+            print(f"  {pack}:")
+            for ex_name, _ in examples:
+                print(f"   - {ex_name}")

From 0a26ce283483dcbbe729a834a1209d61b75b5b38 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 12:23:57 -0500
Subject: [PATCH 132/192] fix capitalization on pack names

---
 tests/test_packsmanager.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index d11da31..31bf926 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -351,16 +351,16 @@ def test_copy_examples_force(example_cases, expected_paths, force):
         # expected: print_info output showing packA installed but not packB
         ("packA",),
         """Installed Packs:
-  packa
+  packA
 
 Available Packs to Install:
-  packb
+  packB
 
 Examples:
-  packa:
+  packA:
    - ex1
    - ex2
-  packb:
+  packB:
    - ex1
    - ex3
    - ex4""",

From aa0af1fac348468969c98c3ee3316db0ee2a0fa6 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 12:37:54 -0500
Subject: [PATCH 133/192] install with conda, not pip

---
 tests/test_packsmanager.py | 18 +++++++++++++++---
 1 file changed, 15 insertions(+), 3 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 31bf926..f6b8985 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,7 +1,6 @@
 import os
 import re
 import subprocess
-import venv
 from pathlib import Path
 
 import pytest
@@ -373,11 +372,24 @@ def test_print_info(packs_to_install, expected, example_cases, capsys):
     case5dir = example_cases / "case5"
     env_dir = case5dir / "fake_env"
     req_dir = case5dir / "requirements" / "packs"
-    venv.EnvBuilder(with_pip=True).create(env_dir)
+    subprocess.run(
+        ["conda", "create", "-y", "-p", str(env_dir)],
+        check=True,
+        capture_output=True,
+        text=True,
+    )
     for pack in packs_to_install:
         req_file = req_dir / f"{pack.lower()}.txt"
         subprocess.run(
-            [str(env_dir / "bin" / "pip"), "install", "-r", str(req_file)],
+            [
+                "conda",
+                "install",
+                "-y",
+                "--file",
+                str(req_file),
+                "-p",
+                str(env_dir),
+            ],
             check=True,
             capture_output=True,
             text=True,

From 7ab58880301bf355963a1be565d9ac2454c55b3b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 12:42:10 -0500
Subject: [PATCH 134/192] change uninstall to uninstalled

---
 src/diffpy/cmi/packsmanager.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index ab8ed98..4c9d08e 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -350,18 +350,18 @@ def install_pack(self, identifier: str | Path) -> None:
 
     def print_info(self) -> None:
         """Print information about available packs and examples."""
-        uninstall_packs = []
+        uninstalled_packs = []
         installed_packs = []
         for pack in self.available_packs():
             if self.check_pack(pack):
                 installed_packs.append(pack)
             else:
-                uninstall_packs.append(pack)
+                uninstalled_packs.append(pack)
         print("Installed Packs:")
         for pack in installed_packs:
             print(f"  {pack}")
         print("\nAvailable Packs to Install:")
-        for pack in uninstall_packs:
+        for pack in uninstalled_packs:
             print(f"  {pack}")
         print("\nExamples:")
         examples_dict = self.available_examples()

From d7b0a8e80457352ffbf2109fd61abd736b9b8b08 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 12:57:15 -0500
Subject: [PATCH 135/192] fix capitalization

---
 tests/test_packsmanager.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index f6b8985..10bf5ab 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -379,7 +379,7 @@ def test_print_info(packs_to_install, expected, example_cases, capsys):
         text=True,
     )
     for pack in packs_to_install:
-        req_file = req_dir / f"{pack.lower()}.txt"
+        req_file = req_dir / f"{pack}.txt"
         subprocess.run(
             [
                 "conda",

From 80241d2eea464dea28b92b9f4660fa354e819cda Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 4 Nov 2025 18:50:09 -0500
Subject: [PATCH 136/192] handle subprocess for windows

---
 news/print-info-ci.rst     | 23 +++++++++++++++++++++++
 tests/test_packsmanager.py | 19 ++++++++-----------
 2 files changed, 31 insertions(+), 11 deletions(-)
 create mode 100644 news/print-info-ci.rst

diff --git a/news/print-info-ci.rst b/news/print-info-ci.rst
new file mode 100644
index 0000000..27fc85d
--- /dev/null
+++ b/news/print-info-ci.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news needed.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>
diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 10bf5ab..ffdc78a 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -372,27 +372,24 @@ def test_print_info(packs_to_install, expected, example_cases, capsys):
     case5dir = example_cases / "case5"
     env_dir = case5dir / "fake_env"
     req_dir = case5dir / "requirements" / "packs"
+    # Handle Windows path format
+    env_dir_str = env_dir.as_posix()
+    shell = os.name == "nt"
     subprocess.run(
-        ["conda", "create", "-y", "-p", str(env_dir)],
+        ["conda", "create", "-y", "-p", env_dir_str],
         check=True,
         capture_output=True,
         text=True,
+        shell=shell,
     )
     for pack in packs_to_install:
-        req_file = req_dir / f"{pack}.txt"
+        req_file = (req_dir / f"{pack}.txt").as_posix()
         subprocess.run(
-            [
-                "conda",
-                "install",
-                "-y",
-                "--file",
-                str(req_file),
-                "-p",
-                str(env_dir),
-            ],
+            ["conda", "install", "-y", "--file", req_file, "-p", env_dir_str],
             check=True,
             capture_output=True,
             text=True,
+            shell=shell,
         )
     pm = PacksManager(root_path=case5dir)
     pm.print_info()

From dbcc8500a8d0fe9002e6d80fa8d4e0de090969c4 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 10:01:38 -0500
Subject: [PATCH 137/192] profile format docstring

---
 src/diffpy/cmi/profilesmanager.py | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/src/diffpy/cmi/profilesmanager.py b/src/diffpy/cmi/profilesmanager.py
index 533b239..eee2826 100644
--- a/src/diffpy/cmi/profilesmanager.py
+++ b/src/diffpy/cmi/profilesmanager.py
@@ -45,6 +45,19 @@ class Profile:
         Extra requirement lines (scripts or packages).
     source : path-like
         Absolute path to the YAML file that defined the profile.
+
+    Profile Format
+    --------------
+    All profile `.yaml` files must have the following structure::
+
+        packs:
+            - <pack_name>
+
+        extras:
+            - <additional_package_name>
+
+    The file name is the profile identifier used for installing profiles.
+    See `requirements/profiles/all.yml` for an example.
     """
 
     name: str

From dca7577b0348425aec64e0f037ca1d40f63f7e8e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 10:02:07 -0500
Subject: [PATCH 138/192] news

---
 news/profile-docstring.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/profile-docstring.rst

diff --git a/news/profile-docstring.rst b/news/profile-docstring.rst
new file mode 100644
index 0000000..de444e5
--- /dev/null
+++ b/news/profile-docstring.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news added.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From b468364333df638fd5eee8594e0b4a17e13c5148 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:22:53 -0500
Subject: [PATCH 139/192] add print_profile function to ProfileManager

---
 src/diffpy/cmi/profilesmanager.py | 25 ++++++++++++++++++++++++-
 1 file changed, 24 insertions(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/profilesmanager.py b/src/diffpy/cmi/profilesmanager.py
index 533b239..93c94d5 100644
--- a/src/diffpy/cmi/profilesmanager.py
+++ b/src/diffpy/cmi/profilesmanager.py
@@ -149,7 +149,7 @@ def load(self, identifier: Union[str, Path]) -> Profile:
         name = data.get("name") or path.stem
         return Profile(name=name, packs=packs, extras=extras, source=path)
 
-    def list_profiles(self) -> List[str]:
+    def available_profiles(self) -> List[str]:
         """Return available installed profiles by basename.
 
         Returns
@@ -198,3 +198,26 @@ def install(self, identifier: Union[str, Path]) -> None:
             plog.error("Profile '%s' installation failed.", prof.name)
 
         return exit_code
+
+    def print_profiles(self) -> None:
+        """Print available and installed profiles."""
+        installed_profiles, uninstalled_profiles = [], []
+        for profile_name in self.available_profiles():
+            if self.check_profile(profile_name):
+                installed_profiles.append(profile_name)
+            else:
+                uninstalled_profiles.append(profile_name)
+        print("\nInstalled Profiles:")
+        print("-------------------")
+        if not installed_profiles:
+            print("  (none)")
+        else:
+            for profile in installed_profiles:
+                print(f"  {profile}")
+        print("\nAvailable Profiles:")
+        print("-------------------")
+        if not uninstalled_profiles:
+            print("  (all profiles installed)")
+        else:
+            for profile in uninstalled_profiles:
+                print(f"  {profile}")

From b050bfd2a4ee224555988527962e3ee9c3976624 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:24:41 -0500
Subject: [PATCH 140/192] break out print_info into separate print_packs and
 print_examples functions

---
 src/diffpy/cmi/packsmanager.py | 44 +++++++++++++++++++++++++++-------
 1 file changed, 35 insertions(+), 9 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index 4c9d08e..ca80974 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -136,7 +136,7 @@ def available_examples(self) -> dict[str, List[tuple[str, Path]]]:
     def copy_examples(
         self,
         examples_to_copy: List[str],
-        target_dir: Path = None,
+        target_dir: Union[Path | str] = None,
         force: bool = False,
     ) -> None:
         """Copy examples or packs into the target or current working
@@ -154,6 +154,8 @@ def copy_examples(
             overwritten and directories are merged
             (extra files in the target are preserved).
         """
+        if isinstance(target_dir, str):
+            target_dir = Path(target_dir)
         self._target_dir = target_dir.resolve() if target_dir else Path.cwd()
         self._force = force
 
@@ -348,24 +350,48 @@ def install_pack(self, identifier: str | Path) -> None:
         else:
             plog.error("Pack '%s' installation failed.", path.stem)
 
-    def print_info(self) -> None:
-        """Print information about available packs and examples."""
-        uninstalled_packs = []
-        installed_packs = []
+    def print_packs(self) -> None:
+        """Print information about available packs."""
+        uninstalled_packs, installed_packs = [], []
         for pack in self.available_packs():
             if self.check_pack(pack):
                 installed_packs.append(pack)
             else:
                 uninstalled_packs.append(pack)
         print("Installed Packs:")
+        print("----------------")
         for pack in installed_packs:
-            print(f"  {pack}")
-        print("\nAvailable Packs to Install:")
-        for pack in uninstalled_packs:
-            print(f"  {pack}")
+            if not installed_packs:
+                print("  (none)")
+            else:
+                print(f"  {pack}")
+        print("\nAvailable Packs:")
+        print("----------------")
+        if not uninstalled_packs:
+            print("  (all packs installed)")
+        else:
+            for pack in uninstalled_packs:
+                print(f"  {pack}")
+
+    def print_examples(self) -> None:
+        """Print information about available examples."""
         print("\nExamples:")
+        print("---------")
         examples_dict = self.available_examples()
         for pack, examples in examples_dict.items():
             print(f"  {pack}:")
             for ex_name, _ in examples:
                 print(f"   - {ex_name}")
+
+    def print_info(self) -> None:
+        """Print information about available packs, profiles, and
+        examples."""
+        # packs
+        self.print_packs()
+        # profiles
+        from diffpy.cmi.profilesmanager import ProfilesManager
+
+        prm = ProfilesManager()
+        prm.print_profiles()
+        # examples
+        self.print_examples()

From b36d955072fe41d0bc21403601603d74adf675dc Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:26:12 -0500
Subject: [PATCH 141/192] update test_print_info to
 test_print_packs_and_examples, add try finally to make sure temp envs are
 removed locally

---
 tests/test_packsmanager.py | 52 +++++++++++++++++++++++++-------------
 1 file changed, 35 insertions(+), 17 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index ffdc78a..68778fb 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,5 +1,6 @@
 import os
 import re
+import shutil
 import subprocess
 from pathlib import Path
 
@@ -350,12 +351,15 @@ def test_copy_examples_force(example_cases, expected_paths, force):
         # expected: print_info output showing packA installed but not packB
         ("packA",),
         """Installed Packs:
+----------------
   packA
 
-Available Packs to Install:
+Available Packs:
+----------------
   packB
 
 Examples:
+---------
   packA:
    - ex1
    - ex2
@@ -368,31 +372,45 @@ def test_copy_examples_force(example_cases, expected_paths, force):
 
 
 @pytest.mark.parametrize("packs_to_install,expected", install_params)
-def test_print_info(packs_to_install, expected, example_cases, capsys):
+def test_print_packs_and_examples(
+    packs_to_install, expected, example_cases, capsys
+):
     case5dir = example_cases / "case5"
     env_dir = case5dir / "fake_env"
     req_dir = case5dir / "requirements" / "packs"
     # Handle Windows path format
     env_dir_str = env_dir.as_posix()
     shell = os.name == "nt"
-    subprocess.run(
-        ["conda", "create", "-y", "-p", env_dir_str],
-        check=True,
-        capture_output=True,
-        text=True,
-        shell=shell,
-    )
-    for pack in packs_to_install:
-        req_file = (req_dir / f"{pack}.txt").as_posix()
+    try:
         subprocess.run(
-            ["conda", "install", "-y", "--file", req_file, "-p", env_dir_str],
+            ["conda", "create", "-y", "-p", env_dir_str],
             check=True,
             capture_output=True,
             text=True,
             shell=shell,
         )
-    pm = PacksManager(root_path=case5dir)
-    pm.print_info()
-    captured = capsys.readouterr()
-    actual = captured.out
-    assert actual.strip() == expected.strip()
+        for pack in packs_to_install:
+            req_file = (req_dir / f"{pack}.txt").as_posix()
+            subprocess.run(
+                [
+                    "conda",
+                    "install",
+                    "-y",
+                    "--file",
+                    req_file,
+                    "-p",
+                    env_dir_str,
+                ],
+                check=True,
+                capture_output=True,
+                text=True,
+                shell=shell,
+            )
+        pm = PacksManager(root_path=case5dir)
+        pm.print_packs()
+        pm.print_examples()
+        captured = capsys.readouterr()
+        actual = captured.out
+        assert actual.strip() == expected.strip()
+    finally:
+        shutil.rmtree(env_dir, ignore_errors=True)

From eb827746295d8aa620e5195b17f3ce32dd13a466 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:28:32 -0500
Subject: [PATCH 142/192] implement new cli design

---
 src/diffpy/cmi/cli.py | 465 +++++++++++-------------------------------
 1 file changed, 120 insertions(+), 345 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 539b249..9591a7a 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -15,107 +15,18 @@
 
 import argparse
 from pathlib import Path
-from shutil import copytree
 from typing import List, Optional, Tuple
 
 from diffpy.cmi import __version__
 from diffpy.cmi.conda import env_info
 from diffpy.cmi.log import plog, set_log_mode
-from diffpy.cmi.packsmanager import PacksManager, get_package_dir
+from diffpy.cmi.packsmanager import PacksManager
 from diffpy.cmi.profilesmanager import ProfilesManager
 
 
-# Examples
-def _get_examples_dir() -> Path:
-    """Return the absolute path to the installed examples directory.
-
-    Returns
-    -------
-    pathlib.Path
-        Directory containing shipped examples.
-
-    Raises
-    ------
-    FileNotFoundError
-        If the examples directory cannot be located in the installation.
-    """
-    with get_package_dir() as pkgdir:
-        pkg = Path(pkgdir).resolve()
-        for c in (
-            pkg / "docs" / "examples",
-            pkg.parents[2] / "docs" / "examples",
-        ):
-            if c.is_dir():
-                return c
-    raise FileNotFoundError(
-        "Could not locate requirements/packs. Check your installation."
-    )
-
-
-def map_pack_to_examples() -> dict[str, List[str]]:
-    """Return a dictionary mapping pack name -> list of example
-    subdirectories.
-
-    Returns
-    -------
-    dict:
-        pack name -> list of example subdirectory names
-    """
-    root = _get_examples_dir()
-    if not root.exists():
-        return {}
-    examples_by_pack = {}
-    for pack_dir in sorted(root.iterdir()):
-        if pack_dir.is_dir():
-            exdirs = sorted(p.name for p in pack_dir.iterdir() if p.is_dir())
-            examples_by_pack[pack_dir.name] = exdirs
-    return examples_by_pack
-
-
-def copy_example(pack_example: str) -> Path:
-    """Copy an example into the current working directory.
-
-    Parameters
-    ----------
-    pack_example : str
-        Pack and example name in the form ``<pack>/<exdir>``.
-
-    Returns
-    -------
-    pathlib.Path
-        Destination path created under the current working directory.
-
-    Raises
-    ------
-    ValueError
-        If the format is invalid (missing pack or example).
-    FileNotFoundError
-        If the example directory does not exist.
-    FileExistsError
-        If the destination directory already exists.
-    """
-    if "/" not in pack_example or pack_example.count("/") != 1:
-        raise ValueError("Example must be specified as <pack>/<exdir>")
-    pack, exdir = pack_example.split("/", 1)
-    if not pack or not exdir:
-        raise ValueError(
-            f"Invalid format for example '{pack_example}'. "
-            "Must be '<pack>/<exdir>'"
-        )
-    src = _get_examples_dir() / pack / exdir
-    if not src.exists() or not src.is_dir():
-        raise FileNotFoundError(f"Example not found: {pack_example}")
-    dest = Path.cwd() / exdir
-    if dest.exists():
-        raise FileExistsError(f"Destination {dest} already exists")
-    copytree(src, dest)
-    return dest
-
-
 # Manual
 def open_manual_and_exit() -> None:
-    """Open the installed manual or fall back to the online version,
-    then exit.
+    """Open the manual in a web browser and exit.
 
     Notes
     -----
@@ -123,17 +34,7 @@ def open_manual_and_exit() -> None:
     """
     import webbrowser
 
-    v = __version__.split(".post")[0]
-    webdocbase = "https://www.diffpy.org/doc/cmi/" + v
-    with get_package_dir() as packagedir:
-        localpath = Path(packagedir) / "docs" / "build" / "html" / "index.html"
-    url = (
-        localpath.resolve().as_uri()
-        if localpath.is_file()
-        else f"{webdocbase}/index.html"
-    )
-    if not localpath.is_file():
-        plog.info("Manual files not found, falling back to online version.")
+    url = "https://www.diffpy.org/products/diffpycmi"
     plog.info("Opening manual at %s", url)
     webbrowser.open(url)
     raise SystemExit(0)
@@ -160,65 +61,33 @@ def _build_parser() -> argparse.ArgumentParser:
         "-v", "--verbose", action="store_true", help="Enable debug logging."
     )
     p.add_argument(
-        "-V", "--version", action="version", version=f"%(prog)s {__version__}"
+        "-V",
+        "--version",
+        action="version",
+        version=f"diffpy.cmi {__version__}",
     )
     p.add_argument(
         "--manual", action="store_true", help="Open manual and exit."
     )
-    p.set_defaults(_parser=p)
-
+    p.set_defaults()
     sub = p.add_subparsers(dest="cmd", metavar="<command>")
-
     # example
-    p_example = sub.add_parser("example", help="List or copy an example")
-    p_example.set_defaults(_parser=p_example)
-    sub_ex = p_example.add_subparsers(
-        dest="example_cmd", metavar="<example|list>"
-    )
-    sub_ex.add_parser("list", help="List examples").set_defaults(
-        _parser=p_example
-    )
-    p_example_copy = sub_ex.add_parser("copy", help="Copy an example to CWD")
-    p_example_copy.add_argument(
-        "name", metavar="EXAMPLE", help="Example name <pack>/<exdir>"
+    p_info = sub.add_parser(
+        "info", help="Show info about packs, profiles, and examples."
     )
-    p_example_copy.set_defaults(_parser=p_example)
-    p_example.set_defaults(example_cmd=None)
-
-    # pack
-    p_pack = sub.add_parser("pack", help="List packs or show a pack file")
-    p_pack.set_defaults(_parser=p_pack)
-    sub_pack = p_pack.add_subparsers(dest="pack_cmd", metavar="<name|list>")
-    sub_pack.add_parser(
-        "list", help="List packs (Installed vs Available)"
-    ).set_defaults(_parser=p_pack)
-    p_pack_show = sub_pack.add_parser(
-        "show", help="Show a pack (by base name)"
-    )
-    p_pack_show.add_argument("name", metavar="PACK", help="Pack base name")
-    p_pack_show.set_defaults(_parser=p_pack)
-    p_pack.set_defaults(pack_cmd=None)
-
-    # profile
-    p_prof = sub.add_parser(
-        "profile", help="List profiles or show a profile file"
-    )
-    p_prof.set_defaults(_parser=p_prof)
-    sub_prof = p_prof.add_subparsers(dest="profile_cmd", metavar="<name|list>")
-    sub_prof.add_parser(
-        "list", help="List profiles (Installed vs Available)"
-    ).set_defaults(_parser=p_prof)
-    p_prof_show = sub_prof.add_parser(
-        "show", help="Show a profile (by base name)"
-    )
-    p_prof_show.add_argument(
-        "name", metavar="PROFILE", help="Profile base name"
-    )
-    p_prof_show.set_defaults(_parser=p_prof)
-    p_prof.set_defaults(profile_cmd=None)
-
+    p_info.set_defaults()
+    sub_info = p_info.add_subparsers(dest="info_cmd", metavar="<command>")
+    sub_info.add_parser(
+        "packs", help="Show available and installed packs."
+    ).set_defaults()
+    sub_info.add_parser(
+        "profiles", help="Show available and installed profiles."
+    ).set_defaults()
+    sub_info.add_parser(
+        "examples", help="Show available examples to copy."
+    ).set_defaults()
     # install (multiple targets)
-    p_install = sub.add_parser("install", help="Install packs/profiles")
+    p_install = sub.add_parser("install", help="Install packs/profiles.")
     p_install.add_argument(
         "targets",
         nargs="*",
@@ -233,67 +102,40 @@ def _build_parser() -> argparse.ArgumentParser:
         help="Default conda channel for packages \
             without explicit per-line channel.",
     )
-    p_install.set_defaults(_parser=p_install)
-
+    p_install.set_defaults()
+
+    p_copy = sub.add_parser(
+        "copy",
+        help="Copy example directories.",
+        description="Copy example directories to the current "
+        "or specified location.",
+        usage="cmi copy [-h] [-t DIR] [-f] <commands>...",
+    )
+    p_copy.add_argument(
+        "name",
+        nargs="+",
+        help="Example name(s) to copy. Use `cmi info examples` to list.",
+    )
+    p_copy.add_argument(
+        "-t",
+        "--target-dir",
+        dest="target_dir",
+        metavar="DIR",
+        help="Target directory to copy examples into. "
+        "Defaults to current working directory.",
+    )
+    p_copy.add_argument(
+        "-f",
+        "--force",
+        action="store_true",
+        help="Force overwrite existing files and merge directories.",
+    )
+    p_copy.set_defaults(func=_cmd_copy)
     # env
     sub.add_parser("env", help="Show basic conda environment info")
-
     return p
 
 
-# Helpers
-def _installed_pack_path(mgr: PacksManager, name: str) -> Path:
-    """Return the absolute path to an installed pack file.
-
-    Parameters
-    ----------
-    mgr : PacksManager
-        Packs manager instance.
-    name : str
-        Pack basename (without ``.txt``).
-
-    Returns
-    -------
-    pathlib.Path
-        Absolute path to the pack file.
-
-    Raises
-    ------
-    FileNotFoundError
-        If the pack cannot be found.
-    """
-    path = mgr.packs_dir / f"{name}.txt"
-    if not path.is_file():
-        raise FileNotFoundError(f"Pack not found: {name} ({path})")
-    return path
-
-
-def _installed_profile_path(name: str) -> Path:
-    """Return the absolute path to an installed profile file by
-    basename.
-
-    Parameters
-    ----------
-    name : str
-        Profile basename (without extension).
-
-    Returns
-    -------
-    pathlib.Path
-        Absolute path to the profile file.
-
-    Raises
-    ------
-    FileNotFoundError
-        If the profile cannot be found under the installed profiles directory.
-    """
-    base = ProfilesManager().profiles_dir
-    for cand in (base / f"{name}.yml", base / f"{name}.yaml"):
-        if cand.is_file():
-            return cand
-    raise FileNotFoundError(f"Profile not found: {name} (under {base})")
-
-
 def _resolve_target_for_install(s: str) -> Tuple[str, Path]:
     """Return ('pack'|'profile', absolute path) for a single install
     target.
@@ -328,133 +170,9 @@ def _resolve_target_for_install(s: str) -> Tuple[str, Path]:
         return "pack", pack_path
     if profile_path:
         return "profile", profile_path
-
     raise FileNotFoundError(f"No installed pack or profile named '{s}' found.")
 
 
-def _cmd_example(ns: argparse.Namespace) -> int:
-    """Handle `cmi example` subcommands.
-
-    Parameters
-    ----------
-    ns : argparse.Namespace
-        Parsed arguments for the example subparser.
-
-    Returns
-    -------
-    int
-        Exit code (``0`` on success; non-zero on failure).
-    """
-    if ns.example_cmd in (None, "copy"):
-        name = getattr(ns, "name", None)
-        if not name:
-            plog.error(
-                "Missing example name. Use `cmi example list` to see options."
-            )
-            ns._parser.print_help()
-            return 1
-        out = copy_example(name)
-        print(f"Example copied to: {out}")
-        return 0
-    if ns.example_cmd == "list":
-        for pack, examples in map_pack_to_examples().items():
-            print(f"{pack}:")
-            for ex in examples:
-                print(f"  - {ex}")
-        return 0
-    plog.error("Unknown example subcommand.")
-    ns._parser.print_help()
-    return 2
-
-
-def _cmd_pack(ns: argparse.Namespace) -> int:
-    """Handle `cmi pack` subcommands.
-
-    Parameters
-    ----------
-    ns : argparse.Namespace
-        Parsed arguments for the pack subparser.
-
-    Returns
-    -------
-    int
-        Exit code (``0`` on success; non-zero on failure).
-    """
-    mgr = PacksManager()
-    if ns.pack_cmd == "list":
-        names = mgr.available_packs()
-        installed, available = [], []
-        for nm in names:
-            (installed if mgr.check_pack(nm) else available).append(nm)
-
-        def dump(title: str, arr: List[str]) -> None:
-            print(title + ":")
-            if not arr:
-                print("  (none)")
-            else:
-                for n in arr:
-                    print(f"  - {n}")
-
-        dump("Installed", installed)
-        dump("Available to install", available)
-        return 0
-
-    name = getattr(ns, "name", None) or getattr(ns, "pack_cmd", None)
-    if not name or name == "show":
-        plog.error("Usage: cmi pack <name>  (or: cmi pack show <name>)")
-        ns._parser.print_help()
-        return 1
-
-    path = _installed_pack_path(mgr, name)
-    print(f"# pack: {name}\n# path: {path}\n")
-    print(path.read_text(encoding="utf-8"))
-    return 0
-
-
-def _cmd_profile(ns: argparse.Namespace) -> int:
-    """Handle `cmi profile` subcommands.
-
-    Parameters
-    ----------
-    ns : argparse.Namespace
-        Parsed arguments for the profile subparser.
-
-    Returns
-    -------
-    int
-        Exit code (``0`` on success; non-zero on failure).
-    """
-    if ns.profile_cmd == "list":
-        pm = ProfilesManager()
-        names = pm.list_profiles()
-        installed, available = [], []
-        for nm in names:
-            (installed if pm.check_profile(nm) else available).append(nm)
-
-        def dump(title: str, arr: List[str]) -> None:
-            print(title + ":")
-            if not arr:
-                print("  (none)")
-            else:
-                for n in arr:
-                    print(f"  - {n}")
-
-        dump("Installed", installed)
-        dump("Available to install", available)
-        return 0
-
-    name = getattr(ns, "name", None) or getattr(ns, "profile_cmd", None)
-    if not name or name == "show":
-        plog.error("Usage: cmi profile <name>  (or: cmi profile show <name>)")
-        ns._parser.print_help()
-        return 1
-
-    path = _installed_profile_path(name)
-    print(f"# profile: {name}\n# path: {path}\n")
-    print(path.read_text(encoding="utf-8"))
-    return 0
-
-
 def _cmd_install(ns: argparse.Namespace) -> int:
     """Handle `cmi install` subcommand for packs and profiles.
 
@@ -475,7 +193,6 @@ def _cmd_install(ns: argparse.Namespace) -> int:
         )
         ns._parser.print_help()
         return 1
-
     rc = 0
     mgr = PacksManager()
     pm = ProfilesManager()
@@ -523,6 +240,71 @@ def _cmd_env(_: argparse.Namespace) -> int:
     return 0
 
 
+def _cmd_info(ns: argparse.Namespace) -> int:
+    """Handle `cmi info` subcommands.
+
+    Parameters
+    ----------
+    ns : argparse.Namespace
+        Parsed arguments for the info subparser.
+
+    Returns
+    -------
+    int
+        Exit code (``0`` on success; non-zero on failure).
+    """
+    packsmanager = PacksManager()
+    profilemanager = ProfilesManager()
+    if ns.info_cmd is None:
+        packsmanager.print_info()
+        print("\nINFO: Run `cmi info -h` for more options.")
+        return 0
+    if ns.info_cmd == "packs":
+        packsmanager.print_packs()
+        return 0
+    if ns.info_cmd == "profiles":
+        profilemanager.print_profiles()
+        return 0
+    if ns.info_cmd == "examples":
+        packsmanager.print_examples()
+        return 0
+    ns._parser.print_help()
+    return 2
+
+
+def _cmd_copy(ns: argparse.Namespace) -> int:
+    """Handle `cmi copy` subcommand for copying example directories.
+
+    Parameters
+    ----------
+    ns : argparse.Namespace
+        Parsed arguments for the copy subparser.
+
+    Returns
+    -------
+    int
+        Exit code (``0`` on success; non-zero on failure).
+    """
+    names = getattr(ns, "name", None)
+    target_dir = getattr(ns, "target_dir", None)
+    force = getattr(ns, "force", False)
+
+    if not names:
+        plog.error(
+            "Missing example name(s). Use `cmi info examples` to see options."
+        )
+        ns._parser.print_help()
+        return 1
+
+    try:
+        pkm = PacksManager()
+        pkm.copy_examples(names, target_dir=target_dir, force=force)
+        return 0
+    except FileNotFoundError as e:
+        plog.error("%s", e)
+        return 1
+
+
 def main(argv: Optional[List[str]] = None) -> int:
     """Run the CMI CLI.
 
@@ -538,27 +320,20 @@ def main(argv: Optional[List[str]] = None) -> int:
     """
     parser = _build_parser()
     ns = parser.parse_args(argv)
-
     set_log_mode(ns.verbose)
-
     if ns.manual:
         open_manual_and_exit()
-
     if ns.cmd is None:
         parser.print_help()
         return 2
-
-    if ns.cmd == "example":
-        return _cmd_example(ns)
-    if ns.cmd == "pack":
-        return _cmd_pack(ns)
-    if ns.cmd == "profile":
-        return _cmd_profile(ns)
+    if ns.cmd == "info":
+        return _cmd_info(ns)
+    if ns.cmd == "copy":
+        return _cmd_copy(ns)
     if ns.cmd == "install":
         return _cmd_install(ns)
     if ns.cmd == "env":
         return _cmd_env(ns)
-
     plog.error("Unknown command: %s", ns.cmd)
     return 2
 

From 8cb93b5b6cb1ce84d6f914bfc06dcc5b95f05095 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:49:26 -0500
Subject: [PATCH 143/192] news

---
 news/cli-cmds.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/cli-cmds.rst

diff --git a/news/cli-cmds.rst b/news/cli-cmds.rst
new file mode 100644
index 0000000..c839a92
--- /dev/null
+++ b/news/cli-cmds.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Added ``print_profiles`` function.
+
+**Changed:**
+
+* Changed the cli syntax.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From ff277dba370f6c4978cbf0a997adbad0b9151654 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:54:16 -0500
Subject: [PATCH 144/192] update docstring to take Path or str

---
 src/diffpy/cmi/packsmanager.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index ca80974..e85a3e4 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -146,7 +146,7 @@ def copy_examples(
         ----------
         examples_to_copy : list of str
             User-specified pack(s), example(s), or "all" to copy all.
-        target_dir : pathlib.Path, optional
+        target_dir : pathlib.Path or str, optional
             Target directory to copy examples into. Defaults to current
             working directory.
         force : bool, optional

From 397f94c8860f27c835e775a6f7ad31ec4e63d123 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 12:59:47 -0500
Subject: [PATCH 145/192] update CI with new commands

---
 .github/workflows/tests-on-pr.yml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml
index e8ef0fc..4ac6831 100644
--- a/.github/workflows/tests-on-pr.yml
+++ b/.github/workflows/tests-on-pr.yml
@@ -15,9 +15,11 @@ jobs:
         set -Eeuo pipefail
         echo "Test cmds"
         cmi -h
+        cmi info
+        cmi info packs
+        cmi info profiles
+        cmi info examples
         cmi env
-        cmi pack list
-        cmi profile list
         cmi install plotting
         if [ "${RUNNER_OS}" != "Windows" ]; then
           conda list | grep -i ipympl

From 54eb35b8892d73e9db6b0efcff3d89426c14bbc7 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 14:14:31 -0500
Subject: [PATCH 146/192] create conda env in pytest fixture

---
 tests/conftest.py          | 16 +++++++++++++
 tests/test_packsmanager.py | 46 ++++++++++----------------------------
 2 files changed, 28 insertions(+), 34 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index af72bd5..b52f7e4 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,10 +1,26 @@
 import json
+import subprocess
 from pathlib import Path
 
 import matplotlib
 import pytest
 
 
+@pytest.fixture(scope="function")
+def conda_env(tmp_path):
+    env_dir = tmp_path / "fake_env"
+    env_dir_str = env_dir.as_posix()
+    subprocess.run(
+        ["conda", "create", "-y", "-p", env_dir_str],
+        check=True,
+        capture_output=True,
+    )
+    yield env_dir_str
+    subprocess.run(
+        ["conda", "env", "remove", "-p", env_dir_str, "-y"], check=True
+    )
+
+
 @pytest.fixture(scope="function")
 def example_cases(tmp_path_factory):
     """Copy the entire examples tree into a temp directory once per test
diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 68778fb..c0adf49 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,6 +1,5 @@
 import os
 import re
-import shutil
 import subprocess
 from pathlib import Path
 
@@ -373,44 +372,23 @@ def test_copy_examples_force(example_cases, expected_paths, force):
 
 @pytest.mark.parametrize("packs_to_install,expected", install_params)
 def test_print_packs_and_examples(
-    packs_to_install, expected, example_cases, capsys
+    packs_to_install, expected, example_cases, capsys, conda_env
 ):
-    case5dir = example_cases / "case5"
-    env_dir = case5dir / "fake_env"
-    req_dir = case5dir / "requirements" / "packs"
-    # Handle Windows path format
-    env_dir_str = env_dir.as_posix()
+    env_dir_str = Path(conda_env).as_posix()
     shell = os.name == "nt"
-    try:
+    req_dir = example_cases / "case5" / "requirements" / "packs"
+    for pack in packs_to_install:
+        req_file = (req_dir / f"{pack}.txt").as_posix()
         subprocess.run(
-            ["conda", "create", "-y", "-p", env_dir_str],
+            ["conda", "install", "-y", "--file", req_file, "-p", env_dir_str],
             check=True,
             capture_output=True,
             text=True,
             shell=shell,
         )
-        for pack in packs_to_install:
-            req_file = (req_dir / f"{pack}.txt").as_posix()
-            subprocess.run(
-                [
-                    "conda",
-                    "install",
-                    "-y",
-                    "--file",
-                    req_file,
-                    "-p",
-                    env_dir_str,
-                ],
-                check=True,
-                capture_output=True,
-                text=True,
-                shell=shell,
-            )
-        pm = PacksManager(root_path=case5dir)
-        pm.print_packs()
-        pm.print_examples()
-        captured = capsys.readouterr()
-        actual = captured.out
-        assert actual.strip() == expected.strip()
-    finally:
-        shutil.rmtree(env_dir, ignore_errors=True)
+    pm = PacksManager(root_path=example_cases / "case5")
+    pm.print_packs()
+    pm.print_examples()
+    captured = capsys.readouterr()
+    actual = captured.out
+    assert actual.strip() == expected.strip()

From b5d12d30aa792a38f604b48da1599b8eb6d82eaf Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 6 Nov 2025 15:21:34 -0500
Subject: [PATCH 147/192] longer help messages

---
 src/diffpy/cmi/cli.py | 43 ++++++++++++++++++++++++++++++++++++++-----
 1 file changed, 38 insertions(+), 5 deletions(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 9591a7a..9917de9 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -52,10 +52,24 @@ def _build_parser() -> argparse.ArgumentParser:
     p = argparse.ArgumentParser(
         prog="cmi",
         description=(
-            "Welcome to diffpy.cmi, a complex modeling infrastructure "
-            "for multi-modal analysis of scientific data.\n\n"
+            """\
+Welcome to diffpy.cmi, a complex modeling infrastructure for
+multi-modal analysis of scientific data.
+
+Diffpy.cmi is designed as an extensible complex modeling
+infrastructure. Users and developers can readily integrate
+novel data types and constraints into custom workflows. While
+widely used for advanced analysis of structural data, the
+framework is general and can be applied to any problem where
+model parameters are refined to fit calculated quantities to
+data.
+
+Diffpy.cmi is comprised of modular units called 'packs' and
+'profiles' that facilitate tailored installations for specific
+scientific applications. Run 'cmi info -h' for more details.
+"""
         ),
-        formatter_class=argparse.ArgumentDefaultsHelpFormatter,
+        formatter_class=argparse.RawDescriptionHelpFormatter,
     )
     p.add_argument(
         "-v", "--verbose", action="store_true", help="Enable debug logging."
@@ -67,13 +81,32 @@ def _build_parser() -> argparse.ArgumentParser:
         version=f"diffpy.cmi {__version__}",
     )
     p.add_argument(
-        "--manual", action="store_true", help="Open manual and exit."
+        "--manual",
+        action="store_true",
+        help="Open online documentation and exit.",
     )
     p.set_defaults()
     sub = p.add_subparsers(dest="cmd", metavar="<command>")
     # example
     p_info = sub.add_parser(
-        "info", help="Show info about packs, profiles, and examples."
+        "info",
+        help=("Prints info about packs, profiles, and examples.\n "),
+        description=(
+            """
+Definitions:
+pack:       A collection of data processing routines, models, and examples.
+            For example, the 'pdf' pack contains packages used for modeling
+            and refinement of the Atomic Pair Distribution Function (PDF).
+
+profile:    A set of pre-defined packs or configurations for a specific
+            scientific workflow. Profiles can be installed or customized
+            for different use cases.
+
+examples:   Example scripts or folders that can be copied locally using
+            'cmi copy <example_name>'.
+    """
+        ),
+        formatter_class=argparse.RawDescriptionHelpFormatter,
     )
     p_info.set_defaults()
     sub_info = p_info.add_subparsers(dest="info_cmd", metavar="<command>")

From 4352a341083ac4d14032e63d9b3968d73c52006b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 7 Nov 2025 10:25:38 -0700
Subject: [PATCH 148/192] replace cover image for pretty colors

---
 docs/source/img/diffpycmi_screenshot.png | Bin 240577 -> 395663 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/docs/source/img/diffpycmi_screenshot.png b/docs/source/img/diffpycmi_screenshot.png
index b4919201c064b6bf37602402268b641389634d04..579cf11309c37ec74857da7e59ae502bcbf3899c 100644
GIT binary patch
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From 2b621654ae7145027b5c885b89d505ebddb69079 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Fri, 7 Nov 2025 10:51:10 -0700
Subject: [PATCH 149/192] issue template for new pack proposal

---
 .github/ISSUE_TEMPLATE/new_pack_proposal.md | 9 +++++++++
 1 file changed, 9 insertions(+)
 create mode 100644 .github/ISSUE_TEMPLATE/new_pack_proposal.md

diff --git a/.github/ISSUE_TEMPLATE/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
new file mode 100644
index 0000000..f4be1fa
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
@@ -0,0 +1,9 @@
+---
+name: New Pack Proposal
+about: Interested in contributing a new pack? Follow the instructions here!
+title: "feat: add <your-pack-name> to `diffpy.cmi`"
+labels: ""
+assignees: ""
+---
+
+1. Short description.

From 07f106447dadc338871614cd487a3f8cc69db5e1 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 11:28:52 -0500
Subject: [PATCH 150/192] open cmi specific docs with --manual

---
 src/diffpy/cmi/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index 9917de9..cc41441 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -34,7 +34,7 @@ def open_manual_and_exit() -> None:
     """
     import webbrowser
 
-    url = "https://www.diffpy.org/products/diffpycmi"
+    url = "diffpy.org/diffpy.cmi"
     plog.info("Opening manual at %s", url)
     webbrowser.open(url)
     raise SystemExit(0)

From 393715c77e209254b3d7286af7764fe1b3d8988a Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 15:49:41 -0500
Subject: [PATCH 151/192] issue templates

---
 .github/ISSUE_TEMPLATE/new_pack_proposal.md    | 2 +-
 .github/ISSUE_TEMPLATE/new_profile_proposal.md | 9 +++++++++
 2 files changed, 10 insertions(+), 1 deletion(-)
 create mode 100644 .github/ISSUE_TEMPLATE/new_profile_proposal.md

diff --git a/.github/ISSUE_TEMPLATE/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
index f4be1fa..0c3c458 100644
--- a/.github/ISSUE_TEMPLATE/new_pack_proposal.md
+++ b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
@@ -1,7 +1,7 @@
 ---
 name: New Pack Proposal
 about: Interested in contributing a new pack? Follow the instructions here!
-title: "feat: add <your-pack-name> to `diffpy.cmi`"
+title: "feat: add `<your-pack-name>` to `diffpy.cmi`"
 labels: ""
 assignees: ""
 ---
diff --git a/.github/ISSUE_TEMPLATE/new_profile_proposal.md b/.github/ISSUE_TEMPLATE/new_profile_proposal.md
new file mode 100644
index 0000000..a8c16a8
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/new_profile_proposal.md
@@ -0,0 +1,9 @@
+---
+name: New Profile Proposal
+about: Interested in contributing a new profile? Follow the instructions here!
+title: "feat: add `<your-profile-name>` to `diffpy.cmi`"
+labels: ""
+assignees: ""
+---
+
+1. Short description.

From 86e26b27ae614ee9653b5d9d84d23dd889912454 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 15:49:59 -0500
Subject: [PATCH 152/192] api docs built

---
 docs/source/api/diffpy.cmi.rst | 62 ++++++++++++++++++++++++++++------
 1 file changed, 52 insertions(+), 10 deletions(-)

diff --git a/docs/source/api/diffpy.cmi.rst b/docs/source/api/diffpy.cmi.rst
index 3f3b7c1..9365832 100644
--- a/docs/source/api/diffpy.cmi.rst
+++ b/docs/source/api/diffpy.cmi.rst
@@ -1,18 +1,60 @@
 :tocdepth: -1
 
-|title|
-=======
+diffpy.cmi package
+==================
 
-.. |title| replace:: diffpy.cmi Contents
+.. automodule:: diffpy.cmi
+    :members:
+    :undoc-members:
+    :show-inheritance:
 
-``diffpy.cmi`` includes Python and C++ libraries developed by the DiffPy team as well as external libraries necessary for functionality.
+Submodules
+----------
 
-Libraries developed by the DiffPy team
---------------------------------------
+diffpy.cmi.log module
+^^^^^^^^^^^^^^^^^^^^^
 
-.. include:: ../snippets/diffpy_libraries.rst
+.. automodule:: diffpy.cmi.log
+    :members:
+    :undoc-members:
+    :show-inheritance:
 
-External Libraries
-------------------
+diffpy.cmi.conda module
+^^^^^^^^^^^^^^^^^^^^^^^
 
-.. include:: ../snippets/external_libraries.rst
+.. automodule:: diffpy.cmi.conda
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
+diffpy.cmi.packsmanager module
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. automodule:: diffpy.cmi.packsmanager
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
+diffpy.cmi.installer module
+^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. automodule:: diffpy.cmi.installer
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
+diffpy.cmi.cli module
+^^^^^^^^^^^^^^^^^^^^^
+
+.. automodule:: diffpy.cmi.cli
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
+diffpy.cmi.profilesmanager module
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. automodule:: diffpy.cmi.profilesmanager
+    :members:
+    :undoc-members:
+    :show-inheritance:

From 73e0841db47c8a946b845d457c1d364a047a9527 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 15:57:15 -0500
Subject: [PATCH 153/192] issue template image

---
 docs/source/img/issue_template.png | Bin 0 -> 46010 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 docs/source/img/issue_template.png

diff --git a/docs/source/img/issue_template.png b/docs/source/img/issue_template.png
new file mode 100644
index 0000000000000000000000000000000000000000..8a231df41df40ae2cc4605e2c00357330f4607d5
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OpNy2^v*M?(ef|eFDtQn9

literal 0
HcmV?d00001


From e74e2d5afa59f7bbe7028345c0c4b7fee41f5199 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 16:01:18 -0500
Subject: [PATCH 154/192] checkpoint commit

---
 docs/source/available-packs.rst          |  62 ++++++
 docs/source/available-profiles.rst       |  31 +++
 docs/source/cli-commands.rst             | 122 ++++++++++++
 docs/source/conf.py                      | 239 +++++++++++++++++++++++
 docs/source/getting-started.rst          | 161 ---------------
 docs/source/index.rst                    |  66 +++++--
 docs/source/installation.rst             |  33 ++++
 docs/source/overview.rst                 | 119 +++++++++++
 docs/source/tutorials/core.rst           |  13 ++
 docs/source/tutorials/core/index.rst     |   6 +
 docs/source/tutorials/index.rst          | 235 +---------------------
 docs/source/tutorials/pdf.rst            |  12 ++
 docs/source/tutorials/pdf/index.rst      |  17 ++
 docs/source/tutorials/pdf/ni-example.rst | 233 ++++++++++++++++++++++
 14 files changed, 945 insertions(+), 404 deletions(-)
 create mode 100644 docs/source/available-packs.rst
 create mode 100644 docs/source/available-profiles.rst
 create mode 100644 docs/source/cli-commands.rst
 delete mode 100644 docs/source/getting-started.rst
 create mode 100644 docs/source/installation.rst
 create mode 100644 docs/source/overview.rst
 create mode 100644 docs/source/tutorials/core.rst
 create mode 100644 docs/source/tutorials/core/index.rst
 create mode 100644 docs/source/tutorials/pdf.rst
 create mode 100644 docs/source/tutorials/pdf/index.rst
 create mode 100644 docs/source/tutorials/pdf/ni-example.rst

diff --git a/docs/source/available-packs.rst b/docs/source/available-packs.rst
new file mode 100644
index 0000000..3c02f42
--- /dev/null
+++ b/docs/source/available-packs.rst
@@ -0,0 +1,62 @@
+Packs
+-----
+
+This page lists the dependencies required by each ``diffpy.cmi`` pack.
+
+
+====
+core
+====
+- ``packaging``
+- ``PyYAML``
+- ``diffpy.utils``
+- ``diffpy.srfit``
+- ``diffpy.structure``
+
+
+====
+docs
+====
+- ``sphinx``
+- ``sphinx_rtd_theme``
+- ``sphinx-copybutton``
+- ``doctr``
+- ``m2r``
+
+
+===
+pdf
+===
+- ``diffpy.srreal``
+- ``pyobjcryst``
+
+
+========
+plotting
+========
+- ``ipywidgets``
+- ``matplotlib``
+- ``ipympl``
+- ``bg-mpl-stylesheets``
+- ``py3dmol>=2.0.1``
+
+
+=====
+tests
+=====
+- ``flake8``
+- ``pytest``
+- ``codecov``
+- ``coverage``
+- ``pytest-cov``
+- ``pytest-env``
+- ``pytest-mock``
+- ``freezegun``
+- ``DeepDiff``
+
+
+=====
+thing
+=====
+- ``numpy``
+- ``matplotlib``
diff --git a/docs/source/available-profiles.rst b/docs/source/available-profiles.rst
new file mode 100644
index 0000000..0afbfcd
--- /dev/null
+++ b/docs/source/available-profiles.rst
@@ -0,0 +1,31 @@
+Profiles
+--------
+
+This page lists the packs and extra dependencies required by each ``diffpy.cmi`` profile.
+
+
+======
+_tests
+======
+
+packs: ``core``, ``pdf``, ``tests``
+
+extras: ``_pytest.sh tar_url.txt``, ``_pytest.bat tar_url.txt``
+
+
+===
+all
+===
+
+packs: ``core``, ``pdf``, ``plotting``
+
+extras: ``ipykernel``
+
+
+====
+blah
+====
+
+packs: ``thing``
+
+extras: ``ipykernel``
diff --git a/docs/source/cli-commands.rst b/docs/source/cli-commands.rst
new file mode 100644
index 0000000..f13dfbd
--- /dev/null
+++ b/docs/source/cli-commands.rst
@@ -0,0 +1,122 @@
+:tocdepth: -1
+
+.. index:: cli-commands
+
+CMI Command-Line Interface (CLI)
+--------------------------------
+
+The ``cmi`` command provides access to ``diffpy.cmi``.
+It allows users to explore, install, and run **packs**, **profiles**, and **example workflows**.
+
+============
+Getting Help
+============
+
+The ``-h`` flag is available for **all** cmi commands and subcommands.
+It's highly recommended to use it wherever necessary.
+
+To display help for the main CLI, type
+
+.. code-block:: bash
+
+    cmi -h
+    cmi --help
+
+Display help for a specific subcommand with,
+
+.. code-block:: bash
+
+    cmi <subcommand> -h
+
+Open the full online manual in a web browser by typing,
+
+.. code-block:: bash
+
+    cmi --manual
+
+====================
+``cmi info`` command
+====================
+
+To print information about available and installed packs, profiles, and examples, type,
+
+.. code-block:: bash
+
+   cmi info
+
+To print information about packs, profiles, or examples, type
+
+.. code-block:: bash
+
+   cmi info packs
+   cmi info profiles
+   cmi info examples
+
+=======================
+``cmi install`` command
+=======================
+
+To install packs or profiles into your environment, type
+
+.. code-block:: bash
+
+    cmi install <pack-name>
+    cmi install <profile-name>
+
+Installation of multiple packs or profiles is also supported, e.g.,
+
+.. code-block:: bash
+
+    cmi install <pack-name> <profile-name>
+
+====================
+``cmi copy`` command
+====================
+
+To view all examples available to copy, type
+
+.. code-block:: bash
+
+    cmi info examples
+
+To copy an example or list of examples to cwd, type
+
+.. code-block:: bash
+
+    cmi copy <example-name>
+    cmi copy <example-name1> <example-name2>
+
+To copy all examples from a pack or list of packs to cwd, type
+
+.. code-block:: bash
+
+    cmi copy <pack-name>
+    cmi copy <pack-name1> <pack-name2>
+
+To copy all examples to cwd, type
+
+.. code-block:: bash
+
+    cmi copy all
+
+To copy an example to a target directory, type
+
+.. code-block:: bash
+
+    cmi copy <example-name> -t <target-directory>
+
+To force overwrite a preexisting example directory, type
+
+.. code-block:: bash
+
+    cmi copy <example-name> -f
+
+====================
+``cmi env`` command
+====================
+
+To show basic information about your current conda environment, type
+
+.. code-block:: bash
+
+   cmi env
diff --git a/docs/source/conf.py b/docs/source/conf.py
index bfa13cc..410e42a 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -13,11 +13,14 @@
 # All configuration values have a default; values that are commented out
 # serve to show the default.
 
+import re
 import sys
 import time
 from importlib.metadata import version
 from pathlib import Path
 
+import yaml
+
 # Attempt to import the version dynamically from GitHub tag.
 try:
     fullversion = version("diffpy.cmi")
@@ -148,6 +151,7 @@
 #
 html_theme_options = {
     "navigation_with_keys": "true",
+    "logo_only": True,
 }
 
 # Add any paths that contain custom themes here, relative to this directory.
@@ -321,3 +325,238 @@
 
 # Example configuration for intersphinx: refer to the Python standard library.
 # intersphinx_mapping = {'http://docs.python.org/': None}
+
+
+def generate_tutorial_docs():
+    """Generate or update per-pack tutorial .rst files and index.
+
+    Structure:
+    docs/source/tutorials/
+        index.rst          <- lists all <pack>.rst files
+        core.rst
+        pdf.rst
+        etc.
+
+    Rules:
+      - Each <pack>.rst lists its examples and a note block for user tutorials.
+      - Rebuilding docs is idempotent (no duplication).
+      - index.rst always matches the current set of packs.
+    """
+    root = Path(__file__).parent.parent  # docs/
+    examples_dir = root / "examples"
+    tutorials_dir = (
+        Path(__file__).parent / "tutorials"
+    )  # docs/source/tutorials/
+    tutorials_dir.mkdir(parents=True, exist_ok=True)
+
+    packs = sorted([p for p in examples_dir.iterdir() if p.is_dir()])
+
+    # --- Generate or update tutorials/index.rst ---
+    index_rst = tutorials_dir / "index.rst"
+    index_header = """Tutorials
+---------
+
+This page provides tutorials and example workflows
+for each ``diffpy.cmi`` pack.
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+    toctree_entries = "\n".join(f"   {pack.name}" for pack in packs) + "\n"
+
+    desired_index = index_header + toctree_entries
+
+    if not index_rst.exists() or index_rst.read_text() != desired_index:
+        index_rst.write_text(desired_index)
+        print(f"Updated {index_rst}")
+    else:
+        print(f"{index_rst} is up to date.")
+
+    # --- Generate or update each <pack>.rst file ---
+    for pack in packs:
+        pack_name = pack.name
+        pack_rst = tutorials_dir / f"{pack_name}.rst"
+
+        # Collect example folders
+        example_dirs = sorted([d for d in pack.iterdir() if d.is_dir()])
+        example_list = (
+            "\n".join(f"- **{ex.name}**" for ex in example_dirs)
+            or "_No examples found._"
+        )
+
+        pack_header = f"{pack_name}\n{'-' * len(pack_name)}\n\n"
+        examples_header = (
+            "**Available Examples**\n"
+            f"{'=' * len('**Available Examples**')}\n\n"
+        )
+        examples_block = f"{examples_header}{example_list}\n\n"
+
+        if not pack_rst.exists():
+            note = (
+                ".. note::\n"
+                "   Add more tutorial material below this section.\n\n"
+            )
+            pack_rst.write_text(pack_header + examples_block + note)
+            print(f"Created {pack_rst}")
+            continue
+
+        content = pack_rst.read_text()
+
+        # Replace old examples section if it exists
+        pattern = re.compile(
+            r"(\*\*Available Examples\*\*[\s\S]*?)(?=\n\n\.\. note::|\Z)",
+            re.MULTILINE,
+        )
+        if pattern.search(content):
+            updated = pattern.sub(examples_block.strip() + "\n\n", content)
+        else:
+            # Insert examples section after header if missing
+            header_pattern = re.compile(rf"^{pack_name}\n-+\n\n", re.MULTILINE)
+            if header_pattern.search(content):
+                updated = header_pattern.sub(
+                    pack_header + examples_block, content
+                )
+            else:
+                updated = pack_header + examples_block + content
+
+        if updated != content:
+            pack_rst.write_text(updated)
+            print(f"Updated {pack_rst}")
+        else:
+            print(f"No changes needed in {pack_rst}")
+
+
+generate_tutorial_docs()
+
+
+def generate_available_packs_rst():
+    """Generate or update docs/source/available-packs.rst with pack
+    dependencies."""
+    root = Path(__file__).parent.parent.parent
+    packs_dir = root / "requirements" / "packs"
+    source_dir = root / "docs" / "source"
+    cmi_rst = source_dir / "available-packs.rst"
+
+    header = """Packs
+-----
+
+This page lists the dependencies required by each ``diffpy.cmi`` pack.
+
+"""
+    pack_files = sorted(packs_dir.glob("*.txt"))
+    if cmi_rst.exists():
+        content = cmi_rst.read_text()
+        existing_packs = set(
+            re.findall(
+                r"^=+\n([A-Za-z0-9_\-]+)\n=+", content, flags=re.MULTILINE
+            )
+        )
+    else:
+        cmi_rst.write_text(header)
+        content = header
+        existing_packs = set()
+    new_sections = []
+    for pack_file in pack_files:
+        pack_name = pack_file.stem
+        if pack_name in existing_packs:
+            continue
+        dependencies = [
+            line.strip()
+            for line in pack_file.read_text().splitlines()
+            if line.strip()
+        ]
+        if dependencies:
+            deps_list = "\n".join(f"- ``{dep}``" for dep in dependencies)
+        else:
+            deps_list = "_No dependencies listed._"
+        underline = "=" * len(pack_name)
+        section = f"""\n{underline}
+{pack_name}
+{underline}
+{deps_list}
+
+"""
+        new_sections.append(section)
+    if new_sections:
+        with open(cmi_rst, "a") as f:
+            f.writelines(new_sections)
+        print(f"Appended {len(new_sections)} new pack(s) to {cmi_rst}")
+    else:
+        print("No new packs found. available-packs.rst is up to date.")
+
+
+generate_available_packs_rst()
+
+
+def generate_available_profiles_rst():
+    """Generate or update docs/source/available-profiles.rst listing all
+    profiles.
+
+    - If available-profiles.rst doesn't exist: create it with all profiles
+      listed.
+    - If it exists: append only new profiles (those not already present).
+    """
+    root = Path(__file__).parent.parent.parent
+    profiles_dir = root / "requirements" / "profiles"
+    source_dir = root / "docs" / "source"
+    rst_file = source_dir / "available-profiles.rst"
+
+    header = """Profiles
+--------
+
+This page lists the packs and extra dependencies
+required by each ``diffpy.cmi`` profile.
+
+"""
+    source_dir.mkdir(parents=True, exist_ok=True)
+    if rst_file.exists():
+        content = rst_file.read_text()
+        existing_profiles = set(
+            re.findall(
+                r"^=+\n([A-Za-z0-9_\-]+)\n=+", content, flags=re.MULTILINE
+            )
+        )
+    else:
+        rst_file.write_text(header)
+        content = header
+        existing_profiles = set()
+    profile_files = sorted(profiles_dir.glob("*.yml"))
+    new_sections = []
+    for profile_file in profile_files:
+        profile_name = profile_file.stem
+        if profile_name in existing_profiles:
+            continue  # skip existing profiles
+        data = yaml.safe_load(profile_file.read_text())
+        packs = data.get("packs", [])
+        extras = data.get("extras", [])
+        packs_str = (
+            ", ".join(f"``{pack}``" for pack in packs)
+            if packs
+            else "_No packs listed_"
+        )
+        extras_str = (
+            ", ".join(f"``{extra}``" for extra in extras)
+            if extras
+            else "_No extras listed_"
+        )
+        underline = "=" * len(profile_name)
+        section = f"""\n{underline}
+{profile_name}
+{underline}
+
+packs: {packs_str}
+
+extras: {extras_str}
+
+"""
+        new_sections.append(section)
+    if new_sections:
+        with open(rst_file, "a") as f:
+            f.writelines(new_sections)
+        print(f"Appended {len(new_sections)} new profile(s) to {rst_file}")
+    else:
+        print("No new profiles found. available-profiles.rst is up to date.")
+
+
+generate_available_profiles_rst()
diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
deleted file mode 100644
index f4d0a8e..0000000
--- a/docs/source/getting-started.rst
+++ /dev/null
@@ -1,161 +0,0 @@
-:tocdepth: -1
-
-.. index:: getting-started
-
-.. _getting-started:
-
-================
-Getting started
-================
-
-.. image:: ./img/pdfprimer.png
-    :alt: codecov-in-pr-comment
-    :width: 150px
-    :align: right
-
-For detailed instructions and in-depth examples of modeling Pair Distribution Function data with ``diffpy.cmi``, we highly recommend the book,
-
-*Atomic Pair Distribution Function Analysis: A Primer* by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023).
-
-To purchase this book, please visit `this link <https://www.amazon.com/Atomic-Pair-Distribution-Function-Analysis/dp/0198885806>`_.
-
-
-Installation
-------------
-
-To install ``diffpy.cmi``, create a new conda environment or activate an existing environment and install the package from the conda-forge channel.
-
-.. code-block:: bash
-
-    conda create -n diffpy.cmi-env
-    conda activate diffpy.cmi-env
-    conda install -c conda-forge diffpy.cmi
-
-To confirm that the installation was successful, type
-
-.. code-block:: bash
-
-        cmi --version
-
-The output should print the latest version.
-
-If the above does not work, you can use ``pip`` to download and install the latest release from
-`Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.cmi_env`` environment, type
-
-.. code-block:: bash
-
-        pip install diffpy.cmi
-
-Pack and Profile Installation
------------------------------
-
-Use the `cmi` command-line interface to install and manage modular optional dependencies, known as `packs`,
-and to configure or execute user-defined workflows that combine multiple packs with optional post-installation steps,
-known as `profiles`. To use `cmi`, you can run the following example commands:
-
-Show available commands and options with,
-
-.. code-block:: bash
-
-    cmi -h
-
-List installed and available packs and profiles,
-
-.. code-block:: bash
-
-    cmi pack list
-    cmi profile list
-
-Show details of a specific pack or profile,
-
-.. code-block:: bash
-
-    cmi pack show <pack_name>
-    cmi profile show <profile_name>
-
-Install a pack or profile (by name or path),
-
-.. code-block:: bash
-
-    cmi install <pack_name>
-    cmi install <profile_name>
-    cmi install </absolute/path/to/profile>
-
-.. admonition:: Example installation
-
-    For example, to install the pack for PDF modeling, type,
-
-    .. code-block:: bash
-
-        cmi install pdf
-
-    To check to see if the pack was installed, type,
-
-    .. code-block:: bash
-
-        cmi pack list
-
-    The output should look something like this,
-
-    .. code-block:: bash
-
-        Installed:
-            - core
-            - pdf
-        Available to install:
-            - plotting
-            - tests
-            - docs
-
-
-Download examples
------------------
-
-To list and copy example scripts and data to your working directory, type,
-
-.. code-block:: bash
-
-    cmi example list
-    cmi example copy <example_name>
-
-.. admonition:: Example
-
-    For example, to see the example scripts for PDF fitting, type,
-
-    .. code-block:: bash
-
-        cmi example list
-
-    The output should look something like this,
-
-    .. code-block:: bash
-
-        ch03NiModelling
-        ch05Fit2Phase
-        ch06RefineCrystalStructureGen
-        ch07StructuralPhaseTransitions
-        ch08NPRefinement
-        ch11ClusterXYZ
-
-    To copy the example for bulk Ni PDF fitting, type,
-
-    .. code-block:: bash
-
-        cmi example copy ch03NiModelling
-
-    This will copy the example directory ``ch03NiModelling`` to your current working directory. Within this directory exists
-    the scripts and data to fit the bulk Ni PDF.
-
-    You can then run the fitting script with,
-
-    .. code-block:: bash
-
-        python ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
-
-
-Data and Examples
------------------
-
-Worked examples and experimental data from the book are freely available at our
-`GitHub repository <https://github.com/Billingegroup/pdfttp_data>`_.
diff --git a/docs/source/index.rst b/docs/source/index.rst
index 80057f2..f44c3c3 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -14,7 +14,7 @@ diffpy.cmi is a community-driven project that supports Unix, Linux, macOS, and W
 
 .. image:: ./img/diffpycmi_screenshot.png
     :alt: codecov-in-pr-comment
-    :width: 400px
+    :width: 600px
     :align: center
 
 =======================================
@@ -22,24 +22,35 @@ Community Use and Extensible Modeling
 =======================================
 
 One of the key strengths of ``diffpy.cmi`` is its modular design, which allows the integration and fitting of *any* data type, not just PDFs.
-While its current core functionality is in PDF modeling and multi-dataset fitting, **we actively encourage and support community-developed modules and workflows for any data types you see fit!**
+While its most commonly used functionality is in PDF modeling and multi-dataset fitting, **we actively encourage and support community-developed modules and workflows for any data types you see fit!**
 
 .. image:: ./img/cmi_problem_types.png
     :alt: codecov-in-pr-comment
     :width: 500px
     :align: center
 
-Have you built a new workflow you'd like to implement into ``diffpy.cmi``?
-We would love to **highlight your extension or application!**
-
-1. **Share your work:** Please `open an issue or a pull request <https://github.com/diffpy/diffpy.cmi>`_ to share your work and help us expand the platform.
-2. **Be recognized:** Community contributions and new use cases will be showcased and credited here.
+To make ``diffpy.cmi`` easy to use and easy to contribute to, we've developed the concepts of **Packs** and **Profiles**.
+Please see below for more information on these concepts and how you can contribute your own extensions to the community!
 
 ===============
 Getting started
 ===============
 
-To get started, please visit the :ref:`Getting started <getting-started>` page.
+To get started, please visit the :ref:`Getting started <installation>` page.
+
+
+.. image:: ./img/pdfprimer.png
+    :alt: codecov-in-pr-comment
+    :width: 150px
+    :align: right
+
+For detailed instructions and in-depth examples of modeling Pair Distribution Function data with ``diffpy.cmi``, we highly recommend the book,
+
+*Atomic Pair Distribution Function Analysis: A Primer* by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023).
+
+To purchase this book, please visit `this link <https://www.amazon.com/Atomic-Pair-Distribution-Function-Analysis/dp/0198885806>`_.
+
+
 
 =======
 Authors
@@ -76,14 +87,41 @@ If you use ``diffpy.cmi`` in a scientific publication, we would like you to cite
 =================
 Table of contents
 =================
+
 .. toctree::
-   :maxdepth: 2
+    :maxdepth: 1
+    :caption: WHAT IS DIFFPY.CMI?
+
+    Overview <overview.rst>
+
+.. toctree::
+    :maxdepth: 1
+    :caption: GETTING STARTED
+
+    Installation <installation>
+    Command-Line Interface <cli-commands>
+    Package API <api/diffpy.cmi>
+
+.. toctree::
+    :maxdepth: 1
+    :caption: AVAILABLE PACKS & PROFILES
+
+    Packs <available-packs>
+    Profiles <available-profiles>
+
+.. toctree::
+    :maxdepth: 1
+    :caption: EXAMPLES & MORE
+
+    tutorials/index
+
+.. toctree::
+    :maxdepth: 1
+    :caption: REFERENCE
+
+    Release notes <release>
+    License <license>
 
-   getting-started
-   Tutorials <tutorials/index>
-   Package API <api/diffpy.cmi>
-   release
-   license
 
 =======
 Indices
diff --git a/docs/source/installation.rst b/docs/source/installation.rst
new file mode 100644
index 0000000..624f5f8
--- /dev/null
+++ b/docs/source/installation.rst
@@ -0,0 +1,33 @@
+:tocdepth: -1
+
+.. index:: installation
+
+.. _installation:
+
+================
+Installation
+================
+
+To install ``diffpy.cmi``, create a new conda environment or activate an existing environment and install the package from the conda-forge channel.
+
+.. code-block:: bash
+
+    conda create -n diffpy.cmi-env
+    conda activate diffpy.cmi-env
+    conda install -c conda-forge diffpy.cmi
+
+To confirm that the installation was successful, type
+
+.. code-block:: bash
+
+        cmi --version
+
+The output should print the latest version.
+
+If the above does not work, you can use ``pip`` to download and install the latest release from
+`Python Package Index <https://pypi.python.org>`_.
+To install using ``pip`` into your ``diffpy.cmi_env`` environment, type
+
+.. code-block:: bash
+
+        pip install diffpy.cmi
diff --git a/docs/source/overview.rst b/docs/source/overview.rst
new file mode 100644
index 0000000..5628e85
--- /dev/null
+++ b/docs/source/overview.rst
@@ -0,0 +1,119 @@
+Overview
+===========
+
+``diffpy.cmi`` is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data.
+
+``diffpy.cmi`` is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community.
+
+.. image:: ./img/diffpycmi_screenshot.png
+    :alt: codecov-in-pr-comment
+    :width: 600px
+    :align: center
+
+
+
+===========================
+The power of diffpy.cmi
+===========================
+
+``diffpy.cmi`` is designed to be a **generalized regression engine** for any data type, enabling researchers to fit, analyze, and combine multiple sources of information in a unified framework.
+
+.. raw:: html
+
+    <div style="border: 4px solid #555; border-radius: 8px; padding: 10px; margin: 1em 0; text-align: center; background-color: #f8f8f8;">
+        <strong>diffpy.cmi can be used to fit ANY type of data!</strong>
+    </div>
+
+While its most commonly used functionality is in atomic pair distribution function (PDF) modeling and multi-dataset fitting,
+**we actively encourage and support community-developed modules and workflows for any data types you see fit!**
+
+.. image:: ./img/cmi_problem_types.png
+    :alt: codecov-in-pr-comment
+    :width: 500px
+    :align: center
+
+To make ``diffpy.cmi`` easy to use and extend, we organize functionality into **Packs** and **Profiles**, allowing users to contribute their own modules and workflows seamlessly.
+
+.. _whats-a-pack:
+
+===============
+What's a Pack?
+===============
+
+In short, a **pack** is a collection of Python packages that work together to accomplish a specific modeling task within the ``diffpy.cmi`` framework.
+All packs rely on the pack called ``core``, which provides the essential building blocks for creating and running regression workflows.
+
+For example, the ``pdf`` pack is designed to handle pair distribution function (PDF) modeling and analysis. It is comprised of two additional Python packages,
+``diffpy.srreal`` and ``pyobjcryst``.
+
+
+===========
+Why Packs?
+===========
+
+``diffpy.cmi`` is designed to be a centeralized place for all regression tasks. If a user wants to use ``diffpy.cmi`` for one specific regression task
+and not another, they can do so without having to install unnecessary packages. This design limits version conflicts between packages
+that may arise if all packages were bundled together.
+
+Overall, having a modular way to add new functionality is essential in keeping the codebase maintainable and user-friendly!
+
+=========================
+How to contribute a Pack
+=========================
+
+Have you built a new workflow you'd like to implement into ``diffpy.cmi``?
+We would love to **highlight your extension or application!**
+To share your work with the community, we ask you to follow these simple steps:
+
+1. **Open an Issue:** Navigate to the ``diffpy.cmi`` `issues page <https://github.com/diffpy/diffpy.cmi/issues>`_ on GitHub and click :guilabel:`New Issue`.
+   Select the "New Pack Proposal" template. Fill out the template with the required fields and open the issue.
+
+.. image:: ./img/issue_template.png
+    :alt: codecov-in-pr-comment
+    :width: 500px
+    :align: center
+
+2. **Create a Pull Request:** Address all prompts and questions in the issue thread.
+   Once all questions are answered and the pack is ready to be added to ``diffpy.cmi``,
+   `create a pull request <https://github.com/diffpy/diffpy.cmi>`_  (PR) linking to the issue.
+   The PR will be reviewed by the maintainers and merged once approved.
+3. **Be recognized:** Community contributions and new use cases will be showcased and credited here.
+
+===================
+What's a Profile?
+===================
+
+A **profile** is a pre-configured modeling workflow for a specific data type or analysis task within the ``diffpy.cmi`` framework.
+Profiles are designed to streamline the modeling process by providing users with ready-to-use configurations that can be easily
+adapted to their specific needs. Profiles are designed to be simpler than packs, as they do not require any new code development.
+
+For example, the profile ``all`` contains the ``plotting`` and ``pdf`` packs. Additionally, it contains the package ``ipykernel`` to enable Jupyter Notebook support.
+
+===================
+Why Profiles?
+===================
+
+Profiles are useful because they allow users to quickly set up and run modeling workflows without needing to configure each component individually.
+Running a simple command ``cmi install <profile_name>`` will install all necessary packs and dependencies for that profile.
+
+============================
+How to contribute a Profile
+============================
+
+Have you built a new modeling workflow that you'd like to share with the community?
+We would love to **highlight your extension or application!**
+To share your work with the community, we ask you to follow these simple steps:
+
+1. **Open an Issue:** Navigate to the ``diffpy.cmi`` `issues page <https://github.com/diffpy/diffpy.cmi/issues>`_ on GitHub and click :guilabel:`New Issue`.
+   Select the "New Profile Proposal" template. Fill out the template with the required fields and open the issue.
+
+.. image:: ./img/issue_template.png
+    :alt: codecov-in-pr-comment
+    :width: 500px
+    :align: center
+
+2. **Create a Pull Request:** Address all prompts and questions in the issue thread.
+   Once all questions are answered and the profile is ready to be added to ``diffpy.cmi``,
+   `create a pull request <https://github.com/diffpy/diffpy.cmi>`_  (PR) linking to the issue.
+   The PR will be reviewed by the maintainers and merged once approved.
+3. **Be recognized:** Community contributions and new use cases will be showcased and credited here.
diff --git a/docs/source/tutorials/core.rst b/docs/source/tutorials/core.rst
new file mode 100644
index 0000000..b081a88
--- /dev/null
+++ b/docs/source/tutorials/core.rst
@@ -0,0 +1,13 @@
+core
+----
+
+======================
+**Available Examples**
+======================
+
+- **linefit**
+
+
+
+.. note::
+   Add more tutorial material below this section.
diff --git a/docs/source/tutorials/core/index.rst b/docs/source/tutorials/core/index.rst
new file mode 100644
index 0000000..0f8439b
--- /dev/null
+++ b/docs/source/tutorials/core/index.rst
@@ -0,0 +1,6 @@
+core
+==============
+
+These tutorials correspond to the `core` pack. Run ``cmi copy <example_name>`` to copy the example files to your working directory.
+
+- **linefit**
diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst
index 487326c..b560226 100644
--- a/docs/source/tutorials/index.rst
+++ b/docs/source/tutorials/index.rst
@@ -1,233 +1,10 @@
 Tutorials
-=========
+---------
 
-The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space.
-Despite its utility, PDF fitting and analysis can be challenging.
-The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data.
-Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis.
+This page provides tutorials and example workflows for each ``diffpy.cmi`` pack.
 
-Example usage of ``diffpy.cmi`` can be found at `this GitHub repo <https://github.com/diffpy/pdfttp_data>`_.
+.. toctree::
+   :maxdepth: 1
 
-.. _structural-parameters:
-
-Structural parameters
----------------------
-
-Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean.
-It is important to understand these parameters as they will help you gain better insight into the fitting process and
-how to interpret the results.
-
-.. include:: ../snippets/structure_params.rst
-
-.. _dataset-parameters:
-
-Dataset parameters
-------------------
-
-.. include:: ../snippets/data_params.rst
-
-
-Bulk Ni PDF fitting
--------------------
-Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui <https://github.com/diffpy/diffpy.pdfgui>`_,
-fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical
-example will help you build up confidence in using ``diffpy.cmi``.
-
-For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``.
-If you don't know how to use PDFgui, please see this
-`PDFgui tutorial <https://www.diffpy.org/diffpy.pdfgui/tutorial.html#lesson-1-creating-simple-fit-of-ni-pdf>`_
-to fit the same Ni PDF with PDFgui.
-
-.. admonition:: Data Download
-
-   To download the data and scripts for this fit, type in your command line,
-
-   .. code-block:: bash
-
-      cmi example copy ch03NiModelling
-
-   This will copy the example directory ``ch03NiModelling`` to your current working directory.
-   Within this directory exists data for this exercise and a script to fit the bulk Ni PDF.
-   Below walks you through the code in the script step-by-step.
-
-1. To start, we must first import all necessary modules and packages.
-
-   .. code-block:: python
-
-      import matplotlib.pyplot as plt
-      import numpy as np
-
-      from diffpy.utils.parsers.loaddata import loadData
-      from diffpy.structure import loadStructure
-      from diffpy.srfit.fitbase import FitContribution, FitRecipe
-      from diffpy.srfit.fitbase import Profile
-      from diffpy.srfit.pdf import PDFParser, PDFGenerator
-      from diffpy.structure.parsers import getParser
-      from diffpy.srfit.structure import constrainAsSpaceGroup
-
-2. As a sanity check, lets load the cif and PDF data to see what they look like.
-
-   .. code-block:: python
-
-      stru_path = "~/path/to/data/Ni.cif"
-      data_path = "~/path/to/data/Ni.gr"
-      # Load the structure and PDF data
-      structure = loadStructure(stru_path)
-      pdf_data = loadData(data_path)
-      print("Ni cif file:")
-      print(structure)
-
-      r = pdf_data[:, 0]
-      g = pdf_data[:, 1]
-      plt.plot(r, g, label="PDF Data")
-      plt.xlabel("r (Angstrom)")
-      plt.ylabel("G(r)")
-      plt.title("Ni PDF Data")
-      plt.legend()
-      plt.show()
-
-3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define
-   the :ref:`dataset-parameters` and :ref:`Structural parameters <structural-parameters>`. These values
-   will be used to initialize our fit. Given this data, these values are reasonable starting points.
-
-   .. code-block:: python
-
-      PDF_RMIN = 1.5
-      PDF_RMAX = 50
-      PDF_RSTEP = 0.01
-      QMAX = 25
-      QMIN = 0.1
-      CUBICLAT_I = 3.52
-      SCALE_I = 0.4
-      UISO_I = 0.005
-      DELTA2_I = 2
-      QDAMP_I = 0.04
-      QBROAD_I = 0.02
-
-4. Now, we will define a function called ``make_recipe``.
-   This function will essentially tell the fit what to do. It contains all the necessary parameters and
-   contributions for the PDF fitting process. Because looking at a function with a lot of code is scary,
-   here is a gist of what the function does.
-
-
-   .. image:: ../img/makerecipe_flow.png
-      :alt: codecov-in-pr-comment
-      :width: 210px
-      :align: right
-
-   - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values.
-   - **Parses cif file:** Given the cif file it extracts the structure and space group information.
-   - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range.
-   - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF.
-   - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit.
-   - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data.
-
-
-
-   .. code-block:: python
-
-      def make_recipe(cif_path, dat_path):
-
-          # 1. Get structural info
-          p_cif = getParser('cif') # Get the parser for CIF files
-          stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF
-          sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on
-
-          # 2. Get PDF data
-          profile = Profile() # Create a Profile object to hold PDF data and metadata
-          parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max
-          parser.parseFile(dat_path) # Parse the PDF data file
-          profile.loadParsedData(parser) # Load the parsed PDF data into the profile
-          profile.setCalculationRange(
-              xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
-          )  # Set the calculation range for the PDF fit
-
-          # 3. Create a PDFGenerator to generate a simulated PDF from the structure
-          genpdf = PDFGenerator("generatedPDF") # Give the generator a name
-          genpdf.setStructure(stru, periodic=True) # Give the generator the structure
-
-          # 4. Create a Fit Contribution object
-          contribution = FitContribution("niPDFfit") # Give the contribution a name
-          contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution
-
-          # 5. Add the Profile to the contribution
-          contribution.setProfile(profile, xname="r") # Add the Profile to the contribution
-
-          # 6. Set the equation used to combine the simulated PDF with the experimental PDF
-          contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF
-
-          # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe
-          recipe = FitRecipe()
-          recipe.addContribution(contribution) # Add the contribution to the recipe
-
-          # 8. Initialize the experimental parameters
-          recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I
-          recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I
-          recipe.niPDFfit.generatedPDF.setQmin(QMIN)
-          recipe.niPDFfit.generatedPDF.setQmax(QMAX)
-
-          # 9. Add scaling factor to the recipe
-          recipe.addVar(contribution.s1, value=SCALE_I, tag="scale")
-
-          # 10. Add structural params to recipe, constraining them to the space group
-          spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints
-          for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters
-              recipe.addVar(par,
-                              value=CUBICLAT_I,
-                              name="fcc_lat",
-                              tag="lat")
-          for par in spacegroupparams.adppars: # Iterate over constrained ADPs
-              recipe.addVar(par,
-                              value=UISO_I,
-                              fixed=False,
-                              name="fcc_ADP",
-                              tag="adp")
-          recipe.addVar(genpdf.delta2,
-                          name="Ni_Delta2",
-                          value=DELTA2_I,
-                          tag="d2") # Add delta2 parameter for PDF peak broadening
-
-          # 11. Add instrumental Qdamp and Qbroad parameters to the recipe
-          recipe.addVar(genpdf.qdamp,
-                          fixed=False,
-                          name="Calib_Qdamp",
-                          value=QDAMP_I,
-                          tag="inst")
-          recipe.addVar(genpdf.qbroad,
-                          fixed=False,
-                          name="Calib_Qbroad",
-                          value=QBROAD_I,
-                          tag="inst")
-          return recipe
-
-5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit.
-
-   .. code-block:: python
-
-      recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe
-      recipe()
-      r = recipe.pdfcontrib.profile.x
-      g = recipe.pdfcontrib.profile.y
-      gcalc = recipe.pdfcontrib.profile.ycalc
-      diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve
-      diff = g - gcalc + diffzero
-
-      plt.figure(figsize=(15, 6))
-      plt.scatter(r, g, label="Experimental PDF")
-      plt.plot(r, gcalc, label="Fitted PDF")
-      plt.plot(r, diff, label="Difference")
-
-      plt.xlabel("r (Angstrom)")
-      plt.ylabel("G(r)")
-      plt.title("Ni PDF Fit")
-      plt.legend()
-      plt.show()
-
-   Once you run the above code, you should see a plot similar to the one below.
-
-   .. image:: ../img/Ni_Fit.png
-       :alt: codecov-in-pr-comment
-       :width: 700px
-       :align: center
-
-Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert.
+   core
+   pdf
diff --git a/docs/source/tutorials/pdf.rst b/docs/source/tutorials/pdf.rst
new file mode 100644
index 0000000..2b5dd60
--- /dev/null
+++ b/docs/source/tutorials/pdf.rst
@@ -0,0 +1,12 @@
+pdf
+---
+
+**Available Examples**
+======================
+
+- **ch03NiModelling**
+- **ch05Fit2Phase**
+- **ch06RefineCrystalStructureGen**
+- **ch07StructuralPhaseTransitions**
+- **ch08NPRefinement**
+- **ch11ClusterXYZ**
diff --git a/docs/source/tutorials/pdf/index.rst b/docs/source/tutorials/pdf/index.rst
new file mode 100644
index 0000000..5554bec
--- /dev/null
+++ b/docs/source/tutorials/pdf/index.rst
@@ -0,0 +1,17 @@
+pdf
+=============
+
+These tutorials correspond to the `pdf` pack. Run ``cmi copy <example_name>`` to copy the example files to your working directory.
+
+- **ch03NiModelling**
+- **ch05Fit2Phase**
+- **ch06RefineCrystalStructureGen**
+- **ch07StructuralPhaseTransitions**
+- **ch08NPRefinement**
+
+
+.. toctree::
+   :maxdepth: 1
+   :caption: ch03NiModelling Tutorial
+
+   ni-example
diff --git a/docs/source/tutorials/pdf/ni-example.rst b/docs/source/tutorials/pdf/ni-example.rst
new file mode 100644
index 0000000..c1e4172
--- /dev/null
+++ b/docs/source/tutorials/pdf/ni-example.rst
@@ -0,0 +1,233 @@
+Ni PDF Fitting Tutorial
+========================
+
+The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space.
+Despite its utility, PDF fitting and analysis can be challenging.
+The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data.
+Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis.
+
+Example usage of ``diffpy.cmi`` can be found at `this GitHub repo <https://github.com/diffpy/pdfttp_data>`_.
+
+.. _structural-parameters:
+
+Structural parameters
+---------------------
+
+Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean.
+It is important to understand these parameters as they will help you gain better insight into the fitting process and
+how to interpret the results.
+
+.. include:: ../../snippets/structure_params.rst
+
+.. _dataset-parameters:
+
+Dataset parameters
+------------------
+
+.. include:: ../../snippets/data_params.rst
+
+
+Bulk Ni PDF fitting
+-------------------
+Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui <https://github.com/diffpy/diffpy.pdfgui>`_,
+fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical
+example will help you build up confidence in using ``diffpy.cmi``.
+
+For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``.
+If you don't know how to use PDFgui, please see this
+`PDFgui tutorial <https://www.diffpy.org/diffpy.pdfgui/tutorial.html#lesson-1-creating-simple-fit-of-ni-pdf>`_
+to fit the same Ni PDF with PDFgui.
+
+.. admonition:: Data Download
+
+   To download the data and scripts for this fit, type in your command line,
+
+   .. code-block:: bash
+
+      cmi example copy ch03NiModelling
+
+   This will copy the example directory ``ch03NiModelling`` to your current working directory.
+   Within this directory exists data for this exercise and a script to fit the bulk Ni PDF.
+   Below walks you through the code in the script step-by-step.
+
+1. To start, we must first import all necessary modules and packages.
+
+   .. code-block:: python
+
+      import matplotlib.pyplot as plt
+      import numpy as np
+
+      from diffpy.utils.parsers.loaddata import loadData
+      from diffpy.structure import loadStructure
+      from diffpy.srfit.fitbase import FitContribution, FitRecipe
+      from diffpy.srfit.fitbase import Profile
+      from diffpy.srfit.pdf import PDFParser, PDFGenerator
+      from diffpy.structure.parsers import getParser
+      from diffpy.srfit.structure import constrainAsSpaceGroup
+
+2. As a sanity check, lets load the cif and PDF data to see what they look like.
+
+   .. code-block:: python
+
+      stru_path = "~/path/to/data/Ni.cif"
+      data_path = "~/path/to/data/Ni.gr"
+      # Load the structure and PDF data
+      structure = loadStructure(stru_path)
+      pdf_data = loadData(data_path)
+      print("Ni cif file:")
+      print(structure)
+
+      r = pdf_data[:, 0]
+      g = pdf_data[:, 1]
+      plt.plot(r, g, label="PDF Data")
+      plt.xlabel("r (Angstrom)")
+      plt.ylabel("G(r)")
+      plt.title("Ni PDF Data")
+      plt.legend()
+      plt.show()
+
+3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define
+   the :ref:`dataset-parameters` and :ref:`Structural parameters <structural-parameters>`. These values
+   will be used to initialize our fit. Given this data, these values are reasonable starting points.
+
+   .. code-block:: python
+
+      PDF_RMIN = 1.5
+      PDF_RMAX = 50
+      PDF_RSTEP = 0.01
+      QMAX = 25
+      QMIN = 0.1
+      CUBICLAT_I = 3.52
+      SCALE_I = 0.4
+      UISO_I = 0.005
+      DELTA2_I = 2
+      QDAMP_I = 0.04
+      QBROAD_I = 0.02
+
+4. Now, we will define a function called ``make_recipe``.
+   This function will essentially tell the fit what to do. It contains all the necessary parameters and
+   contributions for the PDF fitting process. Because looking at a function with a lot of code is scary,
+   here is a gist of what the function does.
+
+
+   .. image:: ../../img/makerecipe_flow.png
+      :alt: codecov-in-pr-comment
+      :width: 210px
+      :align: right
+
+   - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values.
+   - **Parses cif file:** Given the cif file it extracts the structure and space group information.
+   - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range.
+   - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF.
+   - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit.
+   - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data.
+
+
+
+   .. code-block:: python
+
+      def make_recipe(cif_path, dat_path):
+
+          # 1. Get structural info
+          p_cif = getParser('cif') # Get the parser for CIF files
+          stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF
+          sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on
+
+          # 2. Get PDF data
+          profile = Profile() # Create a Profile object to hold PDF data and metadata
+          parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max
+          parser.parseFile(dat_path) # Parse the PDF data file
+          profile.loadParsedData(parser) # Load the parsed PDF data into the profile
+          profile.setCalculationRange(
+              xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
+          )  # Set the calculation range for the PDF fit
+
+          # 3. Create a PDFGenerator to generate a simulated PDF from the structure
+          genpdf = PDFGenerator("generatedPDF") # Give the generator a name
+          genpdf.setStructure(stru, periodic=True) # Give the generator the structure
+
+          # 4. Create a Fit Contribution object
+          contribution = FitContribution("niPDFfit") # Give the contribution a name
+          contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution
+
+          # 5. Add the Profile to the contribution
+          contribution.setProfile(profile, xname="r") # Add the Profile to the contribution
+
+          # 6. Set the equation used to combine the simulated PDF with the experimental PDF
+          contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF
+
+          # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe
+          recipe = FitRecipe()
+          recipe.addContribution(contribution) # Add the contribution to the recipe
+
+          # 8. Initialize the experimental parameters
+          recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I
+          recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I
+          recipe.niPDFfit.generatedPDF.setQmin(QMIN)
+          recipe.niPDFfit.generatedPDF.setQmax(QMAX)
+
+          # 9. Add scaling factor to the recipe
+          recipe.addVar(contribution.s1, value=SCALE_I, tag="scale")
+
+          # 10. Add structural params to recipe, constraining them to the space group
+          spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints
+          for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters
+              recipe.addVar(par,
+                              value=CUBICLAT_I,
+                              name="fcc_lat",
+                              tag="lat")
+          for par in spacegroupparams.adppars: # Iterate over constrained ADPs
+              recipe.addVar(par,
+                              value=UISO_I,
+                              fixed=False,
+                              name="fcc_ADP",
+                              tag="adp")
+          recipe.addVar(genpdf.delta2,
+                          name="Ni_Delta2",
+                          value=DELTA2_I,
+                          tag="d2") # Add delta2 parameter for PDF peak broadening
+
+          # 11. Add instrumental Qdamp and Qbroad parameters to the recipe
+          recipe.addVar(genpdf.qdamp,
+                          fixed=False,
+                          name="Calib_Qdamp",
+                          value=QDAMP_I,
+                          tag="inst")
+          recipe.addVar(genpdf.qbroad,
+                          fixed=False,
+                          name="Calib_Qbroad",
+                          value=QBROAD_I,
+                          tag="inst")
+          return recipe
+
+5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit.
+
+   .. code-block:: python
+
+      recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe
+      recipe()
+      r = recipe.pdfcontrib.profile.x
+      g = recipe.pdfcontrib.profile.y
+      gcalc = recipe.pdfcontrib.profile.ycalc
+      diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve
+      diff = g - gcalc + diffzero
+
+      plt.figure(figsize=(15, 6))
+      plt.scatter(r, g, label="Experimental PDF")
+      plt.plot(r, gcalc, label="Fitted PDF")
+      plt.plot(r, diff, label="Difference")
+
+      plt.xlabel("r (Angstrom)")
+      plt.ylabel("G(r)")
+      plt.title("Ni PDF Fit")
+      plt.legend()
+      plt.show()
+
+   Once you run the above code, you should see a plot similar to the one below.
+
+   .. image:: ../../img/Ni_Fit.png
+       :alt: codecov-in-pr-comment
+       :width: 700px
+       :align: center
+
+Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert.

From a52f1299e6103cab46993e962b06997d069f4cff Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 16:53:32 -0500
Subject: [PATCH 155/192] checkpoint

---
 docs/source/conf.py                      | 103 ---------
 docs/source/img/Ni_fit.png               | Bin 118300 -> 196867 bytes
 docs/source/tutorials/core.rst           |  16 +-
 docs/source/tutorials/core/index.rst     |   6 -
 docs/source/tutorials/index.rst          |   5 +-
 docs/source/tutorials/pdf.rst            | 253 ++++++++++++++++++++++-
 docs/source/tutorials/pdf/index.rst      |  17 --
 docs/source/tutorials/pdf/ni-example.rst | 233 ---------------------
 8 files changed, 251 insertions(+), 382 deletions(-)
 delete mode 100644 docs/source/tutorials/core/index.rst
 delete mode 100644 docs/source/tutorials/pdf/index.rst
 delete mode 100644 docs/source/tutorials/pdf/ni-example.rst

diff --git a/docs/source/conf.py b/docs/source/conf.py
index 410e42a..4e34e65 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -327,109 +327,6 @@
 # intersphinx_mapping = {'http://docs.python.org/': None}
 
 
-def generate_tutorial_docs():
-    """Generate or update per-pack tutorial .rst files and index.
-
-    Structure:
-    docs/source/tutorials/
-        index.rst          <- lists all <pack>.rst files
-        core.rst
-        pdf.rst
-        etc.
-
-    Rules:
-      - Each <pack>.rst lists its examples and a note block for user tutorials.
-      - Rebuilding docs is idempotent (no duplication).
-      - index.rst always matches the current set of packs.
-    """
-    root = Path(__file__).parent.parent  # docs/
-    examples_dir = root / "examples"
-    tutorials_dir = (
-        Path(__file__).parent / "tutorials"
-    )  # docs/source/tutorials/
-    tutorials_dir.mkdir(parents=True, exist_ok=True)
-
-    packs = sorted([p for p in examples_dir.iterdir() if p.is_dir()])
-
-    # --- Generate or update tutorials/index.rst ---
-    index_rst = tutorials_dir / "index.rst"
-    index_header = """Tutorials
----------
-
-This page provides tutorials and example workflows
-for each ``diffpy.cmi`` pack.
-
-.. toctree::
-   :maxdepth: 1
-
-"""
-    toctree_entries = "\n".join(f"   {pack.name}" for pack in packs) + "\n"
-
-    desired_index = index_header + toctree_entries
-
-    if not index_rst.exists() or index_rst.read_text() != desired_index:
-        index_rst.write_text(desired_index)
-        print(f"Updated {index_rst}")
-    else:
-        print(f"{index_rst} is up to date.")
-
-    # --- Generate or update each <pack>.rst file ---
-    for pack in packs:
-        pack_name = pack.name
-        pack_rst = tutorials_dir / f"{pack_name}.rst"
-
-        # Collect example folders
-        example_dirs = sorted([d for d in pack.iterdir() if d.is_dir()])
-        example_list = (
-            "\n".join(f"- **{ex.name}**" for ex in example_dirs)
-            or "_No examples found._"
-        )
-
-        pack_header = f"{pack_name}\n{'-' * len(pack_name)}\n\n"
-        examples_header = (
-            "**Available Examples**\n"
-            f"{'=' * len('**Available Examples**')}\n\n"
-        )
-        examples_block = f"{examples_header}{example_list}\n\n"
-
-        if not pack_rst.exists():
-            note = (
-                ".. note::\n"
-                "   Add more tutorial material below this section.\n\n"
-            )
-            pack_rst.write_text(pack_header + examples_block + note)
-            print(f"Created {pack_rst}")
-            continue
-
-        content = pack_rst.read_text()
-
-        # Replace old examples section if it exists
-        pattern = re.compile(
-            r"(\*\*Available Examples\*\*[\s\S]*?)(?=\n\n\.\. note::|\Z)",
-            re.MULTILINE,
-        )
-        if pattern.search(content):
-            updated = pattern.sub(examples_block.strip() + "\n\n", content)
-        else:
-            # Insert examples section after header if missing
-            header_pattern = re.compile(rf"^{pack_name}\n-+\n\n", re.MULTILINE)
-            if header_pattern.search(content):
-                updated = header_pattern.sub(
-                    pack_header + examples_block, content
-                )
-            else:
-                updated = pack_header + examples_block + content
-
-        if updated != content:
-            pack_rst.write_text(updated)
-            print(f"Updated {pack_rst}")
-        else:
-            print(f"No changes needed in {pack_rst}")
-
-
-generate_tutorial_docs()
-
-
 def generate_available_packs_rst():
     """Generate or update docs/source/available-packs.rst with pack
     dependencies."""
diff --git a/docs/source/img/Ni_fit.png b/docs/source/img/Ni_fit.png
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Ww@rY00rMUKe^eDU6^d?|2mdccedLP(

diff --git a/docs/source/tutorials/core.rst b/docs/source/tutorials/core.rst
index b081a88..5306196 100644
--- a/docs/source/tutorials/core.rst
+++ b/docs/source/tutorials/core.rst
@@ -1,13 +1,7 @@
+====
 core
-----
+====
 
-======================
-**Available Examples**
-======================
-
-- **linefit**
-
-
-
-.. note::
-   Add more tutorial material below this section.
+Available Examples
+------------------
+- linefit
diff --git a/docs/source/tutorials/core/index.rst b/docs/source/tutorials/core/index.rst
deleted file mode 100644
index 0f8439b..0000000
--- a/docs/source/tutorials/core/index.rst
+++ /dev/null
@@ -1,6 +0,0 @@
-core
-==============
-
-These tutorials correspond to the `core` pack. Run ``cmi copy <example_name>`` to copy the example files to your working directory.
-
-- **linefit**
diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst
index b560226..d5df52a 100644
--- a/docs/source/tutorials/index.rst
+++ b/docs/source/tutorials/index.rst
@@ -1,7 +1,6 @@
+======================
 Tutorials
----------
-
-This page provides tutorials and example workflows for each ``diffpy.cmi`` pack.
+======================
 
 .. toctree::
    :maxdepth: 1
diff --git a/docs/source/tutorials/pdf.rst b/docs/source/tutorials/pdf.rst
index 2b5dd60..fbd4442 100644
--- a/docs/source/tutorials/pdf.rst
+++ b/docs/source/tutorials/pdf.rst
@@ -1,12 +1,247 @@
+===
 pdf
----
+===
 
-**Available Examples**
-======================
+Available Examples
+------------------
+- ch03NiModelling
+- ch05Fit2Phase
+- ch06RefineCrystalStructureGen
+- ch07StructuralPhaseTransitions
+- ch08NPRefinement
+- ch11ClusterXYZ
 
-- **ch03NiModelling**
-- **ch05Fit2Phase**
-- **ch06RefineCrystalStructureGen**
-- **ch07StructuralPhaseTransitions**
-- **ch08NPRefinement**
-- **ch11ClusterXYZ**
+Ni PDF Fitting Tutorial
+^^^^^^^^^^^^^^^^^^^^^^^
+
+The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space.
+Despite its utility, PDF fitting and analysis can be challenging.
+The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data.
+Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis.
+
+Example usage of ``diffpy.cmi`` can be found at `this GitHub repo <https://github.com/diffpy/pdfttp_data>`_.
+
+.. _structural-parameters:
+
+Structural parameters
+^^^^^^^^^^^^^^^^^^^^^
+
+Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean.
+It is important to understand these parameters as they will help you gain better insight into the fitting process and
+how to interpret the results.
+
+.. include:: ../snippets/structure_params.rst
+
+.. _dataset-parameters:
+
+Dataset parameters
+^^^^^^^^^^^^^^^^^^
+
+.. include:: ../snippets/data_params.rst
+
+
+Bulk Ni PDF fitting
+^^^^^^^^^^^^^^^^^^^
+
+Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui <https://github.com/diffpy/diffpy.pdfgui>`_,
+fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical
+example will help you build up confidence in using ``diffpy.cmi``.
+
+For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``.
+If you don't know how to use PDFgui, please see this
+`PDFgui tutorial <https://www.diffpy.org/diffpy.pdfgui/tutorial.html#lesson-1-creating-simple-fit-of-ni-pdf>`_
+to fit the same Ni PDF with PDFgui.
+
+.. admonition:: Data Download
+
+   To download the data and scripts for this fit, type in your command line,
+
+   .. code-block:: bash
+
+      cmi copy ch03NiModelling
+
+   This will copy the example directory ``ch03NiModelling`` to your current working directory.
+   Within this directory exists data for this exercise and a script to fit the bulk Ni PDF.
+   Below walks you through the code in the script step-by-step.
+
+1. To start, we must first import all necessary modules and packages.
+
+   .. code-block:: python
+
+      import matplotlib.pyplot as plt
+      import numpy as np
+
+      from diffpy.utils.parsers.loaddata import loadData
+      from diffpy.structure import loadStructure
+      from diffpy.srfit.fitbase import FitContribution, FitRecipe
+      from diffpy.srfit.fitbase import Profile
+      from diffpy.srfit.pdf import PDFParser, PDFGenerator
+      from diffpy.structure.parsers import getParser
+      from diffpy.srfit.structure import constrainAsSpaceGroup
+
+2. As a sanity check, lets load the cif and PDF data to see what they look like.
+
+   .. code-block:: python
+
+      stru_path = "~/path/to/data/Ni.cif"
+      data_path = "~/path/to/data/Ni.gr"
+      # Load the structure and PDF data
+      structure = loadStructure(stru_path)
+      pdf_data = loadData(data_path)
+      print("Ni cif file:")
+      print(structure)
+
+      r = pdf_data[:, 0]
+      g = pdf_data[:, 1]
+      plt.plot(r, g, label="PDF Data")
+      plt.xlabel("r (Angstrom)")
+      plt.ylabel("G(r)")
+      plt.title("Ni PDF Data")
+      plt.legend()
+      plt.show()
+
+3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define
+   the :ref:`dataset-parameters` and :ref:`Structural parameters <structural-parameters>`. These values
+   will be used to initialize our fit. Given this data, these values are reasonable starting points.
+
+   .. code-block:: python
+
+      PDF_RMIN = 1.5
+      PDF_RMAX = 50
+      PDF_RSTEP = 0.01
+      QMAX = 25
+      QMIN = 0.1
+      CUBICLAT_I = 3.52
+      SCALE_I = 0.4
+      UISO_I = 0.005
+      DELTA2_I = 2
+      QDAMP_I = 0.04
+      QBROAD_I = 0.02
+
+4. Now, we will define a function called ``make_recipe``.
+   This function will essentially tell the fit what to do. It contains all the necessary parameters and
+   contributions for the PDF fitting process. Because looking at a function with a lot of code is scary,
+   here is a gist of what the function does.
+
+
+   .. image:: ../img/makerecipe_flow.png
+      :alt: codecov-in-pr-comment
+      :width: 210px
+      :align: right
+
+   - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values.
+   - **Parses cif file:** Given the cif file it extracts the structure and space group information.
+   - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range.
+   - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF.
+   - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit.
+   - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data.
+
+
+
+   .. code-block:: python
+
+      def make_recipe(cif_path, dat_path):
+
+          # 1. Get structural info
+          p_cif = getParser('cif') # Get the parser for CIF files
+          stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF
+          sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on
+
+          # 2. Get PDF data
+          profile = Profile() # Create a Profile object to hold PDF data and metadata
+          parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max
+          parser.parseFile(dat_path) # Parse the PDF data file
+          profile.loadParsedData(parser) # Load the parsed PDF data into the profile
+          profile.setCalculationRange(
+              xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
+          )  # Set the calculation range for the PDF fit
+
+          # 3. Create a PDFGenerator to generate a simulated PDF from the structure
+          genpdf = PDFGenerator("generatedPDF") # Give the generator a name
+          genpdf.setStructure(stru, periodic=True) # Give the generator the structure
+
+          # 4. Create a Fit Contribution object
+          contribution = FitContribution("niPDFfit") # Give the contribution a name
+          contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution
+
+          # 5. Add the Profile to the contribution
+          contribution.setProfile(profile, xname="r") # Add the Profile to the contribution
+
+          # 6. Set the equation used to combine the simulated PDF with the experimental PDF
+          contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF
+
+          # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe
+          recipe = FitRecipe()
+          recipe.addContribution(contribution) # Add the contribution to the recipe
+
+          # 8. Initialize the experimental parameters
+          recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I
+          recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I
+          recipe.niPDFfit.generatedPDF.setQmin(QMIN)
+          recipe.niPDFfit.generatedPDF.setQmax(QMAX)
+
+          # 9. Add scaling factor to the recipe
+          recipe.addVar(contribution.s1, value=SCALE_I, tag="scale")
+
+          # 10. Add structural params to recipe, constraining them to the space group
+          spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints
+          for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters
+              recipe.addVar(par,
+                              value=CUBICLAT_I,
+                              name="fcc_lat",
+                              tag="lat")
+          for par in spacegroupparams.adppars: # Iterate over constrained ADPs
+              recipe.addVar(par,
+                              value=UISO_I,
+                              fixed=False,
+                              name="fcc_ADP",
+                              tag="adp")
+          recipe.addVar(genpdf.delta2,
+                          name="Ni_Delta2",
+                          value=DELTA2_I,
+                          tag="d2") # Add delta2 parameter for PDF peak broadening
+
+          # 11. Add instrumental Qdamp and Qbroad parameters to the recipe
+          recipe.addVar(genpdf.qdamp,
+                          fixed=False,
+                          name="Calib_Qdamp",
+                          value=QDAMP_I,
+                          tag="inst")
+          recipe.addVar(genpdf.qbroad,
+                          fixed=False,
+                          name="Calib_Qbroad",
+                          value=QBROAD_I,
+                          tag="inst")
+          return recipe
+
+5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit.
+
+   .. code-block:: python
+
+      recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe
+      recipe()
+      r = recipe.pdfcontrib.profile.x
+      g = recipe.pdfcontrib.profile.y
+      gcalc = recipe.pdfcontrib.profile.ycalc
+      diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve
+      diff = g - gcalc + diffzero
+
+      plt.figure(figsize=(15, 6))
+      plt.scatter(r, g, label="Experimental PDF")
+      plt.plot(r, gcalc, label="Fitted PDF")
+      plt.plot(r, diff, label="Difference")
+
+      plt.xlabel("r (Angstrom)")
+      plt.ylabel("G(r)")
+      plt.title("Ni PDF Fit")
+      plt.legend()
+      plt.show()
+
+   Once you run the above code, you should see a plot similar to the one below.
+
+   .. image:: ../img/Ni_fit.png
+       :alt: codecov-in-pr-comment
+       :width: 700px
+       :align: center
+
+Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert.
diff --git a/docs/source/tutorials/pdf/index.rst b/docs/source/tutorials/pdf/index.rst
deleted file mode 100644
index 5554bec..0000000
--- a/docs/source/tutorials/pdf/index.rst
+++ /dev/null
@@ -1,17 +0,0 @@
-pdf
-=============
-
-These tutorials correspond to the `pdf` pack. Run ``cmi copy <example_name>`` to copy the example files to your working directory.
-
-- **ch03NiModelling**
-- **ch05Fit2Phase**
-- **ch06RefineCrystalStructureGen**
-- **ch07StructuralPhaseTransitions**
-- **ch08NPRefinement**
-
-
-.. toctree::
-   :maxdepth: 1
-   :caption: ch03NiModelling Tutorial
-
-   ni-example
diff --git a/docs/source/tutorials/pdf/ni-example.rst b/docs/source/tutorials/pdf/ni-example.rst
deleted file mode 100644
index c1e4172..0000000
--- a/docs/source/tutorials/pdf/ni-example.rst
+++ /dev/null
@@ -1,233 +0,0 @@
-Ni PDF Fitting Tutorial
-========================
-
-The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space.
-Despite its utility, PDF fitting and analysis can be challenging.
-The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data.
-Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis.
-
-Example usage of ``diffpy.cmi`` can be found at `this GitHub repo <https://github.com/diffpy/pdfttp_data>`_.
-
-.. _structural-parameters:
-
-Structural parameters
----------------------
-
-Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean.
-It is important to understand these parameters as they will help you gain better insight into the fitting process and
-how to interpret the results.
-
-.. include:: ../../snippets/structure_params.rst
-
-.. _dataset-parameters:
-
-Dataset parameters
-------------------
-
-.. include:: ../../snippets/data_params.rst
-
-
-Bulk Ni PDF fitting
--------------------
-Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui <https://github.com/diffpy/diffpy.pdfgui>`_,
-fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical
-example will help you build up confidence in using ``diffpy.cmi``.
-
-For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``.
-If you don't know how to use PDFgui, please see this
-`PDFgui tutorial <https://www.diffpy.org/diffpy.pdfgui/tutorial.html#lesson-1-creating-simple-fit-of-ni-pdf>`_
-to fit the same Ni PDF with PDFgui.
-
-.. admonition:: Data Download
-
-   To download the data and scripts for this fit, type in your command line,
-
-   .. code-block:: bash
-
-      cmi example copy ch03NiModelling
-
-   This will copy the example directory ``ch03NiModelling`` to your current working directory.
-   Within this directory exists data for this exercise and a script to fit the bulk Ni PDF.
-   Below walks you through the code in the script step-by-step.
-
-1. To start, we must first import all necessary modules and packages.
-
-   .. code-block:: python
-
-      import matplotlib.pyplot as plt
-      import numpy as np
-
-      from diffpy.utils.parsers.loaddata import loadData
-      from diffpy.structure import loadStructure
-      from diffpy.srfit.fitbase import FitContribution, FitRecipe
-      from diffpy.srfit.fitbase import Profile
-      from diffpy.srfit.pdf import PDFParser, PDFGenerator
-      from diffpy.structure.parsers import getParser
-      from diffpy.srfit.structure import constrainAsSpaceGroup
-
-2. As a sanity check, lets load the cif and PDF data to see what they look like.
-
-   .. code-block:: python
-
-      stru_path = "~/path/to/data/Ni.cif"
-      data_path = "~/path/to/data/Ni.gr"
-      # Load the structure and PDF data
-      structure = loadStructure(stru_path)
-      pdf_data = loadData(data_path)
-      print("Ni cif file:")
-      print(structure)
-
-      r = pdf_data[:, 0]
-      g = pdf_data[:, 1]
-      plt.plot(r, g, label="PDF Data")
-      plt.xlabel("r (Angstrom)")
-      plt.ylabel("G(r)")
-      plt.title("Ni PDF Data")
-      plt.legend()
-      plt.show()
-
-3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define
-   the :ref:`dataset-parameters` and :ref:`Structural parameters <structural-parameters>`. These values
-   will be used to initialize our fit. Given this data, these values are reasonable starting points.
-
-   .. code-block:: python
-
-      PDF_RMIN = 1.5
-      PDF_RMAX = 50
-      PDF_RSTEP = 0.01
-      QMAX = 25
-      QMIN = 0.1
-      CUBICLAT_I = 3.52
-      SCALE_I = 0.4
-      UISO_I = 0.005
-      DELTA2_I = 2
-      QDAMP_I = 0.04
-      QBROAD_I = 0.02
-
-4. Now, we will define a function called ``make_recipe``.
-   This function will essentially tell the fit what to do. It contains all the necessary parameters and
-   contributions for the PDF fitting process. Because looking at a function with a lot of code is scary,
-   here is a gist of what the function does.
-
-
-   .. image:: ../../img/makerecipe_flow.png
-      :alt: codecov-in-pr-comment
-      :width: 210px
-      :align: right
-
-   - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values.
-   - **Parses cif file:** Given the cif file it extracts the structure and space group information.
-   - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range.
-   - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF.
-   - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit.
-   - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data.
-
-
-
-   .. code-block:: python
-
-      def make_recipe(cif_path, dat_path):
-
-          # 1. Get structural info
-          p_cif = getParser('cif') # Get the parser for CIF files
-          stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF
-          sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on
-
-          # 2. Get PDF data
-          profile = Profile() # Create a Profile object to hold PDF data and metadata
-          parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max
-          parser.parseFile(dat_path) # Parse the PDF data file
-          profile.loadParsedData(parser) # Load the parsed PDF data into the profile
-          profile.setCalculationRange(
-              xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
-          )  # Set the calculation range for the PDF fit
-
-          # 3. Create a PDFGenerator to generate a simulated PDF from the structure
-          genpdf = PDFGenerator("generatedPDF") # Give the generator a name
-          genpdf.setStructure(stru, periodic=True) # Give the generator the structure
-
-          # 4. Create a Fit Contribution object
-          contribution = FitContribution("niPDFfit") # Give the contribution a name
-          contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution
-
-          # 5. Add the Profile to the contribution
-          contribution.setProfile(profile, xname="r") # Add the Profile to the contribution
-
-          # 6. Set the equation used to combine the simulated PDF with the experimental PDF
-          contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF
-
-          # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe
-          recipe = FitRecipe()
-          recipe.addContribution(contribution) # Add the contribution to the recipe
-
-          # 8. Initialize the experimental parameters
-          recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I
-          recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I
-          recipe.niPDFfit.generatedPDF.setQmin(QMIN)
-          recipe.niPDFfit.generatedPDF.setQmax(QMAX)
-
-          # 9. Add scaling factor to the recipe
-          recipe.addVar(contribution.s1, value=SCALE_I, tag="scale")
-
-          # 10. Add structural params to recipe, constraining them to the space group
-          spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints
-          for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters
-              recipe.addVar(par,
-                              value=CUBICLAT_I,
-                              name="fcc_lat",
-                              tag="lat")
-          for par in spacegroupparams.adppars: # Iterate over constrained ADPs
-              recipe.addVar(par,
-                              value=UISO_I,
-                              fixed=False,
-                              name="fcc_ADP",
-                              tag="adp")
-          recipe.addVar(genpdf.delta2,
-                          name="Ni_Delta2",
-                          value=DELTA2_I,
-                          tag="d2") # Add delta2 parameter for PDF peak broadening
-
-          # 11. Add instrumental Qdamp and Qbroad parameters to the recipe
-          recipe.addVar(genpdf.qdamp,
-                          fixed=False,
-                          name="Calib_Qdamp",
-                          value=QDAMP_I,
-                          tag="inst")
-          recipe.addVar(genpdf.qbroad,
-                          fixed=False,
-                          name="Calib_Qbroad",
-                          value=QBROAD_I,
-                          tag="inst")
-          return recipe
-
-5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit.
-
-   .. code-block:: python
-
-      recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe
-      recipe()
-      r = recipe.pdfcontrib.profile.x
-      g = recipe.pdfcontrib.profile.y
-      gcalc = recipe.pdfcontrib.profile.ycalc
-      diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve
-      diff = g - gcalc + diffzero
-
-      plt.figure(figsize=(15, 6))
-      plt.scatter(r, g, label="Experimental PDF")
-      plt.plot(r, gcalc, label="Fitted PDF")
-      plt.plot(r, diff, label="Difference")
-
-      plt.xlabel("r (Angstrom)")
-      plt.ylabel("G(r)")
-      plt.title("Ni PDF Fit")
-      plt.legend()
-      plt.show()
-
-   Once you run the above code, you should see a plot similar to the one below.
-
-   .. image:: ../../img/Ni_Fit.png
-       :alt: codecov-in-pr-comment
-       :width: 700px
-       :align: center
-
-Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert.

From a973527fc39f22772d9d31c26dfda7ab883d83fe Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 17:07:03 -0500
Subject: [PATCH 156/192] checkpoint

---
 docs/source/available-packs.rst    |  7 -------
 docs/source/available-profiles.rst |  9 ---------
 docs/source/index.rst              |  2 +-
 docs/source/overview.rst           | 14 +++++---------
 docs/source/tutorials/core.rst     |  2 ++
 docs/source/tutorials/index.rst    |  2 +-
 docs/source/tutorials/pdf.rst      |  4 +++-
 7 files changed, 12 insertions(+), 28 deletions(-)

diff --git a/docs/source/available-packs.rst b/docs/source/available-packs.rst
index 3c02f42..9b0a712 100644
--- a/docs/source/available-packs.rst
+++ b/docs/source/available-packs.rst
@@ -53,10 +53,3 @@ tests
 - ``pytest-mock``
 - ``freezegun``
 - ``DeepDiff``
-
-
-=====
-thing
-=====
-- ``numpy``
-- ``matplotlib``
diff --git a/docs/source/available-profiles.rst b/docs/source/available-profiles.rst
index 0afbfcd..d1943da 100644
--- a/docs/source/available-profiles.rst
+++ b/docs/source/available-profiles.rst
@@ -20,12 +20,3 @@ all
 packs: ``core``, ``pdf``, ``plotting``
 
 extras: ``ipykernel``
-
-
-====
-blah
-====
-
-packs: ``thing``
-
-extras: ``ipykernel``
diff --git a/docs/source/index.rst b/docs/source/index.rst
index f44c3c3..6eeaeba 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -113,7 +113,7 @@ Table of contents
     :maxdepth: 1
     :caption: EXAMPLES & MORE
 
-    tutorials/index
+    Examples <tutorials/index>
 
 .. toctree::
     :maxdepth: 1
diff --git a/docs/source/overview.rst b/docs/source/overview.rst
index 5628e85..90b34ca 100644
--- a/docs/source/overview.rst
+++ b/docs/source/overview.rst
@@ -32,7 +32,7 @@ While its most commonly used functionality is in atomic pair distribution functi
     :width: 500px
     :align: center
 
-To make ``diffpy.cmi`` easy to use and extend, we organize functionality into **Packs** and **Profiles**, allowing users to contribute their own modules and workflows seamlessly.
+To make ``diffpy.cmi`` easy to use, we organize functionality into **Packs** and **Profiles**, allowing users to contribute their own modules and workflows seamlessly.
 
 .. _whats-a-pack:
 
@@ -47,9 +47,8 @@ For example, the ``pdf`` pack is designed to handle pair distribution function (
 ``diffpy.srreal`` and ``pyobjcryst``.
 
 
-===========
 Why Packs?
-===========
+-----------
 
 ``diffpy.cmi`` is designed to be a centeralized place for all regression tasks. If a user wants to use ``diffpy.cmi`` for one specific regression task
 and not another, they can do so without having to install unnecessary packages. This design limits version conflicts between packages
@@ -57,9 +56,8 @@ that may arise if all packages were bundled together.
 
 Overall, having a modular way to add new functionality is essential in keeping the codebase maintainable and user-friendly!
 
-=========================
 How to contribute a Pack
-=========================
+-------------------------
 
 Have you built a new workflow you'd like to implement into ``diffpy.cmi``?
 We would love to **highlight your extension or application!**
@@ -89,16 +87,14 @@ adapted to their specific needs. Profiles are designed to be simpler than packs,
 
 For example, the profile ``all`` contains the ``plotting`` and ``pdf`` packs. Additionally, it contains the package ``ipykernel`` to enable Jupyter Notebook support.
 
-===================
 Why Profiles?
-===================
+-------------------
 
 Profiles are useful because they allow users to quickly set up and run modeling workflows without needing to configure each component individually.
 Running a simple command ``cmi install <profile_name>`` will install all necessary packs and dependencies for that profile.
 
-============================
 How to contribute a Profile
-============================
+---------------------------
 
 Have you built a new modeling workflow that you'd like to share with the community?
 We would love to **highlight your extension or application!**
diff --git a/docs/source/tutorials/core.rst b/docs/source/tutorials/core.rst
index 5306196..7afaf42 100644
--- a/docs/source/tutorials/core.rst
+++ b/docs/source/tutorials/core.rst
@@ -2,6 +2,8 @@
 core
 ====
 
+To copy an example to your current working directory, use the command ``cmi copy <example-name>``.
+
 Available Examples
 ------------------
 - linefit
diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst
index d5df52a..020f918 100644
--- a/docs/source/tutorials/index.rst
+++ b/docs/source/tutorials/index.rst
@@ -1,5 +1,5 @@
 ======================
-Tutorials
+Examples by pack
 ======================
 
 .. toctree::
diff --git a/docs/source/tutorials/pdf.rst b/docs/source/tutorials/pdf.rst
index fbd4442..d12046e 100644
--- a/docs/source/tutorials/pdf.rst
+++ b/docs/source/tutorials/pdf.rst
@@ -2,6 +2,8 @@
 pdf
 ===
 
+To copy an example to your current working directory, use the command ``cmi copy <example-name>``.
+
 Available Examples
 ------------------
 - ch03NiModelling
@@ -12,7 +14,7 @@ Available Examples
 - ch11ClusterXYZ
 
 Ni PDF Fitting Tutorial
-^^^^^^^^^^^^^^^^^^^^^^^
+-----------------------
 
 The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space.
 Despite its utility, PDF fitting and analysis can be challenging.

From 20f924b2f619f97ff4ad0e89b49af5d1c633e7fb Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 22:30:11 -0500
Subject: [PATCH 157/192] pack and profile issue template

---
 .github/ISSUE_TEMPLATE/new_pack_proposal.md   | 29 ++++++++++++++++++-
 .../ISSUE_TEMPLATE/new_profile_proposal.md    | 23 ++++++++++++++-
 2 files changed, 50 insertions(+), 2 deletions(-)

diff --git a/.github/ISSUE_TEMPLATE/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
index 0c3c458..c39fc08 100644
--- a/.github/ISSUE_TEMPLATE/new_pack_proposal.md
+++ b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
@@ -6,4 +6,31 @@ labels: ""
 assignees: ""
 ---
 
-1. Short description.
+## Pack description
+
+<pack description here>
+
+## Pack submission checklist
+
+- [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`.
+- [ ] Create a requirements file by running `touch requirements/packs/<your-pack-name>.txt`. List all dependencies for your pack.
+- [ ] (OPTIONAL) Create a directory to place your examples, if applicable, by running `mkdir docs/examples/<your-pack-name>/<your-example-name>`.
+- [ ] (OPTIONAL) Copy your example scripts and data under the directory you just made. If you have multiple examples, house them under their own separate directory (i.e. `.../<your-pack-name>/example1` and `.../<your-pack-name>/example2`).
+- [ ] List your pack and its dependencies under `docs/source/available-packs.rst` using the same format as the other packs. In this same file, add a description of your pack (1-2 sentences is recommended).
+
+## Local testing
+
+- [ ] Test to make sure the addition of your new pack worked by first creating a new environment and installing from source. Do this by running the following commands:
+
+```
+conda create -n testcmi-env diffpy.cmi
+conda activate testcmi-env
+pip install -e .
+cmi install docs tests
+```
+
+- [ ] Run `cmi info` to see if your pack and any examples you may have added are listed there.
+- [ ] Build and open the docs with the command `cd docs && make html && open build/html/index.html`. Navigate around the docs to make sure everything looks okay.
+- [ ] Lastly, install your pack with `cmi install <your-pack-name>`.
+
+When the above items are complete, make a pull request (PR) with the changes, referencing this issue in the PR (i.e. "closes #issue-number").
diff --git a/.github/ISSUE_TEMPLATE/new_profile_proposal.md b/.github/ISSUE_TEMPLATE/new_profile_proposal.md
index a8c16a8..54bfa71 100644
--- a/.github/ISSUE_TEMPLATE/new_profile_proposal.md
+++ b/.github/ISSUE_TEMPLATE/new_profile_proposal.md
@@ -6,4 +6,25 @@ labels: ""
 assignees: ""
 ---
 
-1. Short description.
+## Profile submission checklist
+
+- [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`.
+- [ ] Create a requirements file by running `touch requirements/profiles/<your-profile-name>.yml`. List all packs used in this profile under the header `packs:` in a bulleted list. All additional packages used (if any) should be listed under `extras:` in a similar fashion (see [this file](https://github.com/diffpy/diffpy.cmi/blob/main/requirements/profiles/all.yml) for reference). If no additional packages are required, add the `extras:` header but leave the entries empty.
+- [ ] List your profile and its dependencies under `docs/source/available-profiles.rst` using the same format as the other profiles. In this same file, add a description of your profile (1-2 sentences is recommended).
+
+## Local testing
+
+- [ ] Test to make sure the addition of your new profile worked by first creating a new environment and installing from source. Do this by running the following commands:
+
+```
+conda create -n testcmi-env diffpy.cmi
+conda activate testcmi-env
+pip install -e .
+cmi install docs tests
+```
+
+- [ ] Run `cmi info` to see if your profile is listed there.
+- [ ] Build and open the docs with the command `cd docs && make html && open build/html/index.html`. Navigate around the docs to make sure everything looks okay.
+- [ ] Lastly, install your profile with `cmi install <your-profile-name>`.
+
+When the above items are complete, make a pull request (PR) with the changes, referencing this issue in the PR (i.e. "closes #issue-number").

From b171f326a4c0539301b0f0166783e648bed0fa8b Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 22:31:35 -0500
Subject: [PATCH 158/192] add pack descriptions

---
 docs/source/available-packs.rst |   28 +-
 docs/source/conf.py             |  135 -
 docs/source/data/Ni.cif         |  216 --
 docs/source/data/Ni.gr          | 6022 -------------------------------
 4 files changed, 20 insertions(+), 6381 deletions(-)
 delete mode 100644 docs/source/data/Ni.cif
 delete mode 100644 docs/source/data/Ni.gr

diff --git a/docs/source/available-packs.rst b/docs/source/available-packs.rst
index 9b0a712..ce196a8 100644
--- a/docs/source/available-packs.rst
+++ b/docs/source/available-packs.rst
@@ -7,33 +7,42 @@ This page lists the dependencies required by each ``diffpy.cmi`` pack.
 ====
 core
 ====
+
+The ``core`` pack provides the essential building blocks for creating and running regression workflows in ``diffpy.cmi``.
+
 - ``packaging``
 - ``PyYAML``
 - ``diffpy.utils``
 - ``diffpy.srfit``
 - ``diffpy.structure``
 
+===
+pdf
+===
+
+The ``pdf`` pack is designed to handle pair distribution function (PDF) modeling and analysis.
+
+- ``diffpy.srreal``
+- ``pyobjcryst``
 
 ====
 docs
 ====
+
+The ``docs`` pack contains the dependencies required to build the documentation for ``diffpy.cmi``.
+
 - ``sphinx``
 - ``sphinx_rtd_theme``
 - ``sphinx-copybutton``
 - ``doctr``
 - ``m2r``
 
-
-===
-pdf
-===
-- ``diffpy.srreal``
-- ``pyobjcryst``
-
-
 ========
 plotting
 ========
+
+The ``plotting`` pack provides tools for plotting and visualizing data.
+
 - ``ipywidgets``
 - ``matplotlib``
 - ``ipympl``
@@ -44,6 +53,9 @@ plotting
 =====
 tests
 =====
+
+The ``tests`` pack contains the dependencies required for testing ``diffpy.cmi``.
+
 - ``flake8``
 - ``pytest``
 - ``codecov``
diff --git a/docs/source/conf.py b/docs/source/conf.py
index 4e34e65..7d9b3a0 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -13,14 +13,11 @@
 # All configuration values have a default; values that are commented out
 # serve to show the default.
 
-import re
 import sys
 import time
 from importlib.metadata import version
 from pathlib import Path
 
-import yaml
-
 # Attempt to import the version dynamically from GitHub tag.
 try:
     fullversion = version("diffpy.cmi")
@@ -325,135 +322,3 @@
 
 # Example configuration for intersphinx: refer to the Python standard library.
 # intersphinx_mapping = {'http://docs.python.org/': None}
-
-
-def generate_available_packs_rst():
-    """Generate or update docs/source/available-packs.rst with pack
-    dependencies."""
-    root = Path(__file__).parent.parent.parent
-    packs_dir = root / "requirements" / "packs"
-    source_dir = root / "docs" / "source"
-    cmi_rst = source_dir / "available-packs.rst"
-
-    header = """Packs
------
-
-This page lists the dependencies required by each ``diffpy.cmi`` pack.
-
-"""
-    pack_files = sorted(packs_dir.glob("*.txt"))
-    if cmi_rst.exists():
-        content = cmi_rst.read_text()
-        existing_packs = set(
-            re.findall(
-                r"^=+\n([A-Za-z0-9_\-]+)\n=+", content, flags=re.MULTILINE
-            )
-        )
-    else:
-        cmi_rst.write_text(header)
-        content = header
-        existing_packs = set()
-    new_sections = []
-    for pack_file in pack_files:
-        pack_name = pack_file.stem
-        if pack_name in existing_packs:
-            continue
-        dependencies = [
-            line.strip()
-            for line in pack_file.read_text().splitlines()
-            if line.strip()
-        ]
-        if dependencies:
-            deps_list = "\n".join(f"- ``{dep}``" for dep in dependencies)
-        else:
-            deps_list = "_No dependencies listed._"
-        underline = "=" * len(pack_name)
-        section = f"""\n{underline}
-{pack_name}
-{underline}
-{deps_list}
-
-"""
-        new_sections.append(section)
-    if new_sections:
-        with open(cmi_rst, "a") as f:
-            f.writelines(new_sections)
-        print(f"Appended {len(new_sections)} new pack(s) to {cmi_rst}")
-    else:
-        print("No new packs found. available-packs.rst is up to date.")
-
-
-generate_available_packs_rst()
-
-
-def generate_available_profiles_rst():
-    """Generate or update docs/source/available-profiles.rst listing all
-    profiles.
-
-    - If available-profiles.rst doesn't exist: create it with all profiles
-      listed.
-    - If it exists: append only new profiles (those not already present).
-    """
-    root = Path(__file__).parent.parent.parent
-    profiles_dir = root / "requirements" / "profiles"
-    source_dir = root / "docs" / "source"
-    rst_file = source_dir / "available-profiles.rst"
-
-    header = """Profiles
---------
-
-This page lists the packs and extra dependencies
-required by each ``diffpy.cmi`` profile.
-
-"""
-    source_dir.mkdir(parents=True, exist_ok=True)
-    if rst_file.exists():
-        content = rst_file.read_text()
-        existing_profiles = set(
-            re.findall(
-                r"^=+\n([A-Za-z0-9_\-]+)\n=+", content, flags=re.MULTILINE
-            )
-        )
-    else:
-        rst_file.write_text(header)
-        content = header
-        existing_profiles = set()
-    profile_files = sorted(profiles_dir.glob("*.yml"))
-    new_sections = []
-    for profile_file in profile_files:
-        profile_name = profile_file.stem
-        if profile_name in existing_profiles:
-            continue  # skip existing profiles
-        data = yaml.safe_load(profile_file.read_text())
-        packs = data.get("packs", [])
-        extras = data.get("extras", [])
-        packs_str = (
-            ", ".join(f"``{pack}``" for pack in packs)
-            if packs
-            else "_No packs listed_"
-        )
-        extras_str = (
-            ", ".join(f"``{extra}``" for extra in extras)
-            if extras
-            else "_No extras listed_"
-        )
-        underline = "=" * len(profile_name)
-        section = f"""\n{underline}
-{profile_name}
-{underline}
-
-packs: {packs_str}
-
-extras: {extras_str}
-
-"""
-        new_sections.append(section)
-    if new_sections:
-        with open(rst_file, "a") as f:
-            f.writelines(new_sections)
-        print(f"Appended {len(new_sections)} new profile(s) to {rst_file}")
-    else:
-        print("No new profiles found. available-profiles.rst is up to date.")
-
-
-generate_available_profiles_rst()
diff --git a/docs/source/data/Ni.cif b/docs/source/data/Ni.cif
deleted file mode 100644
index cfaa968..0000000
--- a/docs/source/data/Ni.cif
+++ /dev/null
@@ -1,216 +0,0 @@
-data_New_Crystal
-_audit_creation_method         'generated by CrystalMaker 9.0.3'
-_cell_length_a                   3.5200(0)
-_cell_length_b                   3.5200(0)
-_cell_length_c                   3.5200(0)
-_cell_angle_alpha               90.0000(0)
-_cell_angle_beta                90.0000(0)
-_cell_angle_gamma               90.0000(0)
-
-_symmetry_space_group_name_H-M     'F m3m'
-_symmetry_Int_Tables_number         225
-_symmetry_cell_setting             cubic
-loop_
-_symmetry_equiv_pos_as_xyz
-'+x,+y,+z'
-'+x,1/2+y,1/2+z'
-'1/2+x,1/2+y,+z'
-'1/2+x,+y,1/2+z'
-'+z,+x,+y'
-'+z,1/2+x,1/2+y'
-'1/2+z,1/2+x,+y'
-'1/2+z,+x,1/2+y'
-'+y,+z,+x'
-'+y,1/2+z,1/2+x'
-'1/2+y,1/2+z,+x'
-'1/2+y,+z,1/2+x'
-'+x,+y,-z'
-'+x,1/2+y,1/2-z'
-'1/2+x,1/2+y,-z'
-'1/2+x,+y,1/2-z'
-'+z,+x,-y'
-'+z,1/2+x,1/2-y'
-'1/2+z,1/2+x,-y'
-'1/2+z,+x,1/2-y'
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-'-z,+x,+y'
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-'1/2-z,1/2+x,+y'
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-'-y,+z,+x'
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-'1/2-y,1/2+z,+x'
-'1/2-y,+z,1/2+x'
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-'1/2-x,+y,1/2-z'
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-'1/2+x,+z,1/2-y'
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-'1/2+z,1/2+y,-x'
-'1/2+z,+y,1/2-x'
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-'1/2+y,1/2-x,+z'
-'1/2+y,-x,1/2+z'
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-'1/2+x,1/2-z,+y'
-'1/2+x,-z,1/2+y'
-'+z,-y,+x'
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-'1/2+z,1/2-y,+x'
-'1/2+z,-y,1/2+x'
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-'+x,-z,-y'
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-'1/2+x,-y,1/2+z'
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-'+z,1/2-x,1/2+y'
-'1/2+z,1/2-x,+y'
-'1/2+z,-x,1/2+y'
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-'+y,1/2-z,1/2+x'
-'1/2+y,1/2-z,+x'
-'1/2+y,-z,1/2+x'
-'-y,-x,-z'
-'-y,1/2-x,1/2-z'
-'1/2-y,1/2-x,-z'
-'1/2-y,-x,1/2-z'
-'-x,-z,-y'
-'-x,1/2-z,1/2-y'
-'1/2-x,1/2-z,-y'
-'1/2-x,-z,1/2-y'
-'-z,-y,-x'
-'-z,1/2-y,1/2-x'
-'1/2-z,1/2-y,-x'
-'1/2-z,-y,1/2-x'
-'-y,-x,+z'
-'-y,1/2-x,1/2+z'
-'1/2-y,1/2-x,+z'
-'1/2-y,-x,1/2+z'
-'-x,-z,+y'
-'-x,1/2-z,1/2+y'
-'1/2-x,1/2-z,+y'
-'1/2-x,-z,1/2+y'
-'-z,-y,+x'
-'-z,1/2-y,1/2+x'
-'1/2-z,1/2-y,+x'
-'1/2-z,-y,1/2+x'
-'-y,+x,-z'
-'-y,1/2+x,1/2-z'
-'1/2-y,1/2+x,-z'
-'1/2-y,+x,1/2-z'
-'-x,+z,-y'
-'-x,1/2+z,1/2-y'
-'1/2-x,1/2+z,-y'
-'1/2-x,+z,1/2-y'
-'-z,+y,-x'
-'-z,1/2+y,1/2-x'
-'1/2-z,1/2+y,-x'
-'1/2-z,+y,1/2-x'
-'-y,+x,+z'
-'-y,1/2+x,1/2+z'
-'1/2-y,1/2+x,+z'
-'1/2-y,+x,1/2+z'
-'-x,+z,+y'
-'-x,1/2+z,1/2+y'
-'1/2-x,1/2+z,+y'
-'1/2-x,+z,1/2+y'
-'-z,+y,+x'
-'-z,1/2+y,1/2+x'
-'1/2-z,1/2+y,+x'
-'1/2-z,+y,1/2+x'
-
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_B_iso_or_equiv
-_atom_site_occupancy
-    Ni1    Ni      0.0000    0.0000    0.0000		0.1		1.0
diff --git a/docs/source/data/Ni.gr b/docs/source/data/Ni.gr
deleted file mode 100644
index a1565fc..0000000
--- a/docs/source/data/Ni.gr
+++ /dev/null
@@ -1,6022 +0,0 @@
-# xPDFsuite Configuration #
-[PDF]
-wavelength = 0.1836
-dataformat = Qnm
-inputfile = Ni.chi
-backgroundfile =
-mode = xray
-bgscale = 1.0
-composition = Ni
-outputtype = gr
-qmaxinst = 25.0
-qmin = 0.5
-qmax = 25.0
-rmax = 60.0
-rmin = 0.0
-rstep = 0.01
-rpoly = 0.9
-
-#### start data
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From 592ea5c20b557e38965fda632da7d6a9aa875579 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 22:39:20 -0500
Subject: [PATCH 159/192] change 'all' profile to 'pdf-plus' profile

---
 requirements/profiles/{all.yml => pdf-plus.yml} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename requirements/profiles/{all.yml => pdf-plus.yml} (100%)

diff --git a/requirements/profiles/all.yml b/requirements/profiles/pdf-plus.yml
similarity index 100%
rename from requirements/profiles/all.yml
rename to requirements/profiles/pdf-plus.yml

From e785a61ff4638de2fdc6fc31d39ac342927df8bd Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 22:40:23 -0500
Subject: [PATCH 160/192] add descriptions to profiles

---
 docs/source/available-profiles.rst | 20 +++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/docs/source/available-profiles.rst b/docs/source/available-profiles.rst
index d1943da..e11604b 100644
--- a/docs/source/available-profiles.rst
+++ b/docs/source/available-profiles.rst
@@ -3,20 +3,22 @@ Profiles
 
 This page lists the packs and extra dependencies required by each ``diffpy.cmi`` profile.
 
+========
+pdf-plus
+========
+
+A comprehensive pair distribution function profile that includes plotting and Jupyter Notebook support.
+
+packs: ``core``, ``pdf``, ``plotting``
+
+extras: ``ipykernel``
 
 ======
 _tests
 ======
 
+Testing and development tools for ``diffpy.cmi``.
+
 packs: ``core``, ``pdf``, ``tests``
 
 extras: ``_pytest.sh tar_url.txt``, ``_pytest.bat tar_url.txt``
-
-
-===
-all
-===
-
-packs: ``core``, ``pdf``, ``plotting``
-
-extras: ``ipykernel``

From 361839ad61cce534351a89535d0d2f77e95e9f22 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 22:41:18 -0500
Subject: [PATCH 161/192] news

---
 news/cli-docs.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/cli-docs.rst

diff --git a/news/cli-docs.rst b/news/cli-docs.rst
new file mode 100644
index 0000000..d2b923b
--- /dev/null
+++ b/news/cli-docs.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Added comprehensive documentation highlighting new cli changes.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 23d869268f50c2bce323797b0c88fda8e1403f37 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 11 Nov 2025 23:28:19 -0500
Subject: [PATCH 162/192] minor grammatical changes and rewording of text

---
 .github/ISSUE_TEMPLATE/new_pack_proposal.md   |   1 +
 .../ISSUE_TEMPLATE/new_profile_proposal.md    |   1 +
 docs/source/available-packs.rst               |   4 +
 docs/source/available-profiles.rst            |   2 +
 docs/source/cli-commands.rst                  |   2 +
 docs/source/img/CMI-logo.png                  | Bin 0 -> 492443 bytes
 docs/source/index.rst                         |  33 +++++---
 docs/source/overview.rst                      |  73 ++++++++----------
 news/cli-docs.rst                             |   2 +-
 9 files changed, 67 insertions(+), 51 deletions(-)
 create mode 100644 docs/source/img/CMI-logo.png

diff --git a/.github/ISSUE_TEMPLATE/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
index c39fc08..3d4328d 100644
--- a/.github/ISSUE_TEMPLATE/new_pack_proposal.md
+++ b/.github/ISSUE_TEMPLATE/new_pack_proposal.md
@@ -17,6 +17,7 @@ assignees: ""
 - [ ] (OPTIONAL) Create a directory to place your examples, if applicable, by running `mkdir docs/examples/<your-pack-name>/<your-example-name>`.
 - [ ] (OPTIONAL) Copy your example scripts and data under the directory you just made. If you have multiple examples, house them under their own separate directory (i.e. `.../<your-pack-name>/example1` and `.../<your-pack-name>/example2`).
 - [ ] List your pack and its dependencies under `docs/source/available-packs.rst` using the same format as the other packs. In this same file, add a description of your pack (1-2 sentences is recommended).
+- [ ] Give yourself credit by listing your name and contributors to the pack you've created!
 
 ## Local testing
 
diff --git a/.github/ISSUE_TEMPLATE/new_profile_proposal.md b/.github/ISSUE_TEMPLATE/new_profile_proposal.md
index 54bfa71..a6e879d 100644
--- a/.github/ISSUE_TEMPLATE/new_profile_proposal.md
+++ b/.github/ISSUE_TEMPLATE/new_profile_proposal.md
@@ -11,6 +11,7 @@ assignees: ""
 - [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`.
 - [ ] Create a requirements file by running `touch requirements/profiles/<your-profile-name>.yml`. List all packs used in this profile under the header `packs:` in a bulleted list. All additional packages used (if any) should be listed under `extras:` in a similar fashion (see [this file](https://github.com/diffpy/diffpy.cmi/blob/main/requirements/profiles/all.yml) for reference). If no additional packages are required, add the `extras:` header but leave the entries empty.
 - [ ] List your profile and its dependencies under `docs/source/available-profiles.rst` using the same format as the other profiles. In this same file, add a description of your profile (1-2 sentences is recommended).
+- [ ] Give yourself credit by listing your name and contributors to the profile you've created!
 
 ## Local testing
 
diff --git a/docs/source/available-packs.rst b/docs/source/available-packs.rst
index ce196a8..4092c2d 100644
--- a/docs/source/available-packs.rst
+++ b/docs/source/available-packs.rst
@@ -10,6 +10,8 @@ core
 
 The ``core`` pack provides the essential building blocks for creating and running regression workflows in ``diffpy.cmi``.
 
+This pack was created by members of the Billinge Group and the DiffPy community.
+
 - ``packaging``
 - ``PyYAML``
 - ``diffpy.utils``
@@ -22,6 +24,8 @@ pdf
 
 The ``pdf`` pack is designed to handle pair distribution function (PDF) modeling and analysis.
 
+This pack was created by members of the Billinge Group and the DiffPy community.
+
 - ``diffpy.srreal``
 - ``pyobjcryst``
 
diff --git a/docs/source/available-profiles.rst b/docs/source/available-profiles.rst
index e11604b..081c0a4 100644
--- a/docs/source/available-profiles.rst
+++ b/docs/source/available-profiles.rst
@@ -9,6 +9,8 @@ pdf-plus
 
 A comprehensive pair distribution function profile that includes plotting and Jupyter Notebook support.
 
+This pack was created by members of the Billinge Group and the DiffPy community.
+
 packs: ``core``, ``pdf``, ``plotting``
 
 extras: ``ipykernel``
diff --git a/docs/source/cli-commands.rst b/docs/source/cli-commands.rst
index f13dfbd..f5157e2 100644
--- a/docs/source/cli-commands.rst
+++ b/docs/source/cli-commands.rst
@@ -2,6 +2,8 @@
 
 .. index:: cli-commands
 
+.. _cli-commands:
+
 CMI Command-Line Interface (CLI)
 --------------------------------
 
diff --git a/docs/source/img/CMI-logo.png b/docs/source/img/CMI-logo.png
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HcmV?d00001

diff --git a/docs/source/index.rst b/docs/source/index.rst
index 6eeaeba..7b7566d 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -8,9 +8,15 @@
 
 ``diffpy.cmi`` - Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data.
 
-diffpy.cmi is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data.
+``diffpy.cmi`` is designed as an extensible complex modeling infrastructure.
+Users and developers can readily integrate novel data types and constraints into custom workflows.
+While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where
+model parameters are refined to fit data.
 
-diffpy.cmi is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community.
+``diffpy.cmi`` is a community-driven project that supports Unix, Linux, macOS, and Windows platforms.
+It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows.
+Users are encouraged to leverage the software for their modeling needs and to contribute feedback,
+use cases, and extensions through the project community.
 
 .. image:: ./img/diffpycmi_screenshot.png
     :alt: codecov-in-pr-comment
@@ -18,25 +24,34 @@ diffpy.cmi is a community-driven project that supports Unix, Linux, macOS, and W
     :align: center
 
 =======================================
-Community Use and Extensible Modeling
+The power of diffpy.cmi
 =======================================
 
-One of the key strengths of ``diffpy.cmi`` is its modular design, which allows the integration and fitting of *any* data type, not just PDFs.
-While its most commonly used functionality is in PDF modeling and multi-dataset fitting, **we actively encourage and support community-developed modules and workflows for any data types you see fit!**
+``diffpy.cmi`` is designed to be a **generalized regression engine** for any data type, enabling researchers to fit, analyze, and combine multiple sources of information in a unified framework.
+
+.. raw:: html
+
+    <div style="border: 4px solid #555; border-radius: 8px; padding: 10px; margin: 1em 0; text-align: center; background-color: #f8f8f8;">
+        <strong>diffpy.cmi can be used to fit ANY type of data!</strong>
+    </div>
+
+One of the key strengths of ``diffpy.cmi`` is its modular design, which allows the integration and fitting of *any* data type.
+While its most commonly used functionality is in pair distribution function (PDF) modeling and multi-dataset fitting,
+**we actively encourage and support community-developed modules and workflows for any data types you see fit!**
 
 .. image:: ./img/cmi_problem_types.png
     :alt: codecov-in-pr-comment
     :width: 500px
     :align: center
 
-To make ``diffpy.cmi`` easy to use and easy to contribute to, we've developed the concepts of **Packs** and **Profiles**.
-Please see below for more information on these concepts and how you can contribute your own extensions to the community!
+To make ``diffpy.cmi`` easy to use, we organize functionality into **Packs** and **Profiles**, allowing users to contribute their own modules and workflows seamlessly.
+Please see the :ref:`overview <overview>` for more information on these concepts and how you can contribute your own extensions to the community!
 
 ===============
 Getting started
 ===============
 
-To get started, please visit the :ref:`Getting started <installation>` page.
+To get started, please visit the :ref:`Getting started <installation>` section.
 
 
 .. image:: ./img/pdfprimer.png
@@ -63,7 +78,7 @@ https://github.com/diffpy/diffpy.cmi/graphs/contributors.
 Installation
 ============
 
-See the `README <https://github.com/diffpy/diffpy.cmi#installation>`_
+See the :ref:`installation` page or the `README <https://github.com/diffpy/diffpy.cmi#installation>`_
 file included with the distribution.
 
 ================
diff --git a/docs/source/overview.rst b/docs/source/overview.rst
index 90b34ca..dbf3783 100644
--- a/docs/source/overview.rst
+++ b/docs/source/overview.rst
@@ -1,38 +1,26 @@
+
+.. _overview:
+
 Overview
 ===========
 
-``diffpy.cmi`` is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data.
+``diffpy.cmi`` is designed as an extensible complex modeling infrastructure.
+Users and developers can readily integrate novel data types and constraints into custom workflows.
+While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where
+model parameters are refined to fit data.
 
-``diffpy.cmi`` is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community.
+``diffpy.cmi`` is a community-driven project that supports Unix, Linux, macOS, and Windows platforms.
+It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows.
+Users are encouraged to leverage the software for their modeling needs and to contribute feedback,
+use cases, and extensions through the project community.
 
-.. image:: ./img/diffpycmi_screenshot.png
+.. image:: ./img/CMI-logo.png
     :alt: codecov-in-pr-comment
     :width: 600px
     :align: center
 
-
-
-===========================
-The power of diffpy.cmi
-===========================
-
-``diffpy.cmi`` is designed to be a **generalized regression engine** for any data type, enabling researchers to fit, analyze, and combine multiple sources of information in a unified framework.
-
-.. raw:: html
-
-    <div style="border: 4px solid #555; border-radius: 8px; padding: 10px; margin: 1em 0; text-align: center; background-color: #f8f8f8;">
-        <strong>diffpy.cmi can be used to fit ANY type of data!</strong>
-    </div>
-
-While its most commonly used functionality is in atomic pair distribution function (PDF) modeling and multi-dataset fitting,
-**we actively encourage and support community-developed modules and workflows for any data types you see fit!**
-
-.. image:: ./img/cmi_problem_types.png
-    :alt: codecov-in-pr-comment
-    :width: 500px
-    :align: center
-
-To make ``diffpy.cmi`` easy to use, we organize functionality into **Packs** and **Profiles**, allowing users to contribute their own modules and workflows seamlessly.
+To make ``diffpy.cmi`` easy to use, we organize functionality into **Packs** and **Profiles**,
+allowing users to contribute their own modules and workflows seamlessly.
 
 .. _whats-a-pack:
 
@@ -60,32 +48,34 @@ How to contribute a Pack
 -------------------------
 
 Have you built a new workflow you'd like to implement into ``diffpy.cmi``?
-We would love to **highlight your extension or application!**
+We would love to **highlight it here!**
 To share your work with the community, we ask you to follow these simple steps:
 
 1. **Open an Issue:** Navigate to the ``diffpy.cmi`` `issues page <https://github.com/diffpy/diffpy.cmi/issues>`_ on GitHub and click :guilabel:`New Issue`.
-   Select the "New Pack Proposal" template. Fill out the template with the required fields and open the issue.
+   Select the "New Pack Proposal" template. Fill out the template with the name of your pack and open the issue.
 
 .. image:: ./img/issue_template.png
     :alt: codecov-in-pr-comment
     :width: 500px
     :align: center
 
-2. **Create a Pull Request:** Address all prompts and questions in the issue thread.
-   Once all questions are answered and the pack is ready to be added to ``diffpy.cmi``,
+1. **Create a Pull Request:** Address all prompts in the issue thread and check all boxes.
+   Once everything is complete and the pack is ready to be added to ``diffpy.cmi``,
    `create a pull request <https://github.com/diffpy/diffpy.cmi>`_  (PR) linking to the issue.
    The PR will be reviewed by the maintainers and merged once approved.
-3. **Be recognized:** Community contributions and new use cases will be showcased and credited here.
+2. **Be recognized:** Make sure to add your pack to the list of available packs in the documentation!
+   Community contributions and new use cases will be showcased and credited here.
 
 ===================
 What's a Profile?
 ===================
 
-A **profile** is a pre-configured modeling workflow for a specific data type or analysis task within the ``diffpy.cmi`` framework.
-Profiles are designed to streamline the modeling process by providing users with ready-to-use configurations that can be easily
-adapted to their specific needs. Profiles are designed to be simpler than packs, as they do not require any new code development.
+A **profile** is a pre-configured compilation of packs and packages for a specific data type or analysis task within the ``diffpy.cmi`` framework.
+Profiles are designed to be easily installable configurations that bundle multiple packs and any additional dependencies
+required for a particular modeling task.
 
-For example, the profile ``all`` contains the ``plotting`` and ``pdf`` packs. Additionally, it contains the package ``ipykernel`` to enable Jupyter Notebook support.
+For example, the profile ``pdf-plus`` contains the ``plotting`` and ``pdf`` packs.
+Additionally, it contains the package ``ipykernel`` to enable Jupyter Notebook support.
 
 Why Profiles?
 -------------------
@@ -96,20 +86,21 @@ Running a simple command ``cmi install <profile_name>`` will install all necessa
 How to contribute a Profile
 ---------------------------
 
-Have you built a new modeling workflow that you'd like to share with the community?
-We would love to **highlight your extension or application!**
+Have you built a profile that you'd like to share with the community?
+We would love to **highlight it here!**
 To share your work with the community, we ask you to follow these simple steps:
 
 1. **Open an Issue:** Navigate to the ``diffpy.cmi`` `issues page <https://github.com/diffpy/diffpy.cmi/issues>`_ on GitHub and click :guilabel:`New Issue`.
-   Select the "New Profile Proposal" template. Fill out the template with the required fields and open the issue.
+   Select the "New Profile Proposal" template. Fill out the template with the name of your profile and open the issue.
 
 .. image:: ./img/issue_template.png
     :alt: codecov-in-pr-comment
     :width: 500px
     :align: center
 
-2. **Create a Pull Request:** Address all prompts and questions in the issue thread.
-   Once all questions are answered and the profile is ready to be added to ``diffpy.cmi``,
+2. **Create a Pull Request:** Address all prompts in the issue thread and check all boxes.
+   Once everything is complete and the profile is ready to be added to ``diffpy.cmi``,
    `create a pull request <https://github.com/diffpy/diffpy.cmi>`_  (PR) linking to the issue.
    The PR will be reviewed by the maintainers and merged once approved.
-3. **Be recognized:** Community contributions and new use cases will be showcased and credited here.
+3. **Be recognized:** Make sure to add your profile to the list of available profiles in the documentation!
+   Community contributions and new use cases will be showcased and credited here.
diff --git a/news/cli-docs.rst b/news/cli-docs.rst
index d2b923b..3b9c2db 100644
--- a/news/cli-docs.rst
+++ b/news/cli-docs.rst
@@ -1,6 +1,6 @@
 **Added:**
 
-* Added comprehensive documentation highlighting new cli changes.
+* Add comprehensive documentation highlighting new cli changes.
 
 **Changed:**
 

From ad4cf6d37e5e29f97bdd7f6ff4523d39f1426726 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 13:29:46 -0500
Subject: [PATCH 163/192] linefit tutorial

---
 docs/source/img/linefitfig1.png | Bin 0 -> 13189 bytes
 docs/source/img/linefitfig2.png | Bin 0 -> 29176 bytes
 docs/source/img/linefitfig3.png | Bin 0 -> 29663 bytes
 docs/source/index.rst           |   1 +
 docs/source/writing-script.rst  | 424 ++++++++++++++++++++++++++++++++
 5 files changed, 425 insertions(+)
 create mode 100644 docs/source/img/linefitfig1.png
 create mode 100644 docs/source/img/linefitfig2.png
 create mode 100644 docs/source/img/linefitfig3.png
 create mode 100644 docs/source/writing-script.rst

diff --git a/docs/source/img/linefitfig1.png b/docs/source/img/linefitfig1.png
new file mode 100644
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diff --git a/docs/source/index.rst b/docs/source/index.rst
index 7b7566d..d31c1a5 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -115,6 +115,7 @@ Table of contents
 
     Installation <installation>
     Command-Line Interface <cli-commands>
+    Tutorial diffpy.cmi Script <writing-script>
     Package API <api/diffpy.cmi>
 
 .. toctree::
diff --git a/docs/source/writing-script.rst b/docs/source/writing-script.rst
new file mode 100644
index 0000000..51cadbc
--- /dev/null
+++ b/docs/source/writing-script.rst
@@ -0,0 +1,424 @@
+================================
+Writing a script with diffpy.cmi
+================================
+
+This guide provides a step-by-step walkthrough for creating a basic script using the ``diffpy.cmi`` framework.
+We will follow the ``linefit`` example so you can familiarize yourself with the structure of a CMI script.
+
+If you would like, copy the ``linefit`` example to your current working directory by running,
+
+.. code-block:: bash
+
+    cmi copy linefit
+
+To demonstrate how to fit data in ``diffpy.cmi``, we will start by trying to fit a simple line to some synthetic data.
+
+First, lets install the ``plotting`` pack if you haven't already done so.
+
+.. code-block:: bash
+
+    cmi install plotting
+
+Now, open up a new Python script and start by importing the necessary modules,
+
+.. code-block:: python
+
+    from __future__ import print_function
+
+    import matplotlib.pyplot as plt
+    import numpy as np
+    from scipy.optimize import leastsq
+
+    from diffpy.srfit.fitbase import (
+        FitContribution,
+        FitRecipe,
+        FitResults,
+        Profile,
+    )
+
+Generate Synthetic Data
+-----------------------
+
+Let's generate some synthetic data to fit, This data will be a simple line with some added noise,
+
+.. code-block:: python
+
+    # Generate synthetic data
+    xobs = np.arange(-10, 10.1)
+    sigma_yobs = 0.3 * np.ones_like(xobs) * np.random.randn(xobs.size) # random error
+    yobs = 0.5 * xobs + 3 + sigma_yobs
+
+Lets now visualize the data by plotting it,
+
+.. code-block:: python
+
+    plt.figure(figsize=(10, 6))
+    plt.plot(xobs, yobs, marker='o', linestyle="none", label="Observed Data")
+    plt.legend()
+    plt.show()
+
+You should see a scatter plot that looks something like this,
+
+.. image:: /img/linefitfig1.png
+   :alt: Scatter plot of synthetic data
+   :align: center
+   :width: 400px
+
+Great, now lets begin setting up our fitting framework. We will start by creating a ``Profile`` to hold our data.
+This is done to encapsulate the observed data so that it can be used in the fitting process.
+
+.. code-block:: python
+
+    # Create a Profile to hold the data
+    linedata = Profile()
+    linedata.setObservedProfile(xobs, yobs, sigma_yobs)
+
+``FitContribution``
+-------------------
+
+Now it's time to define our model in a ``FitContribution``.
+A ``FitContribution`` is a container that holds the model function and its associated parameters.
+
+Setting Fit Equation
+^^^^^^^^^^^^^^^^^^^^^^
+
+In this case, our model is a simple linear function defined by the equation ``y = Ax + B``,
+
+.. code-block:: python
+
+    # Define a FitContribution: linear model A*x + B
+    linefit = FitContribution("linefit")
+    linefit.setProfile(linedata)
+    linefit.setEquation("A * x + B")
+
+To see the parameters we just created, we can print them out,
+
+.. code-block:: python
+
+    linefit.show()
+
+This should output something like,
+
+.. code-block:: bash
+
+    Parameters
+    ------------------------------------------------------------------------------
+    x   [-10.  -9.  -8.  -7.  -6.  -5.  -4.  -3.  -2.  -1.   0.   1.   2.   3.
+    y   [-1.8053485  -1.56263035 -1.11627164 -0.4137478   0.68210214  0.58758801
+    dy  [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3
+    B   None
+    A   None
+
+Initialize Fitting Parameters
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Note that ``A`` and ``B`` are set to ``None`` since we haven't assigned them any initial values yet.
+To do that, we can set them like this,
+
+.. code-block:: python
+
+    linefit.A = 3
+    linefit.B = 5
+    print("Initial A value:", linefit.A.value)
+    print("Initial B value:", linefit.B.value)
+
+This should output,
+
+.. code-block:: bash
+
+    Initial A value: 3
+    Initial B value: 5
+
+``FitRecipe``
+-------------
+
+Now that we have our model defined and initlialized, we can create a ``FitRecipe``.
+The ``FitRecipe`` is the main container that holds all the ``FitContributions``
+and manages the fitting process.
+
+.. code-block:: python
+
+    # Create a FitRecipe to manage fitting
+    recipe = FitRecipe()
+
+Adding ``FitContribution`` to ``FitRecipe``
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+We can now add our ``linefit`` contribution to the recipe and print out the parameters,
+
+.. code-block:: python
+
+    recipe.clearFitHooks()
+    recipe.addContribution(linefit)
+    recipe.show()
+
+This should output something like,
+
+.. code-block:: bash
+
+    Parameters
+    ------------------------------------------------------------------------------
+    linefit.x   [-10.  -9.  -8.  -7.  -6.  -5.  -4.  -3.  -2.  -1.   0.   1.   2.
+    linefit.y   [-1.67605745 -1.19031421 -1.40162608 -0.90829441  0.38607679  0.44
+    linefit.dy  [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0
+    linefit.B   5
+    linefit.A   3
+
+Now you can see that the parameters are prefixed with ``linefit.``,
+indicating they belong to the ``linefit`` contribution. Also, note that ``A`` and ``B`` now
+have initial values assigned.
+
+Add Variables to Fit
+--------------------
+
+With everything set up, we can now mark the parameters we want to refine during the fitting process.
+This is done using the ``.addVar()`` method of the ``FitRecipe``,
+
+.. code-block:: python
+
+    recipe.addVar(recipe.linefit.A)
+    recipe.addVar(recipe.linefit.B)
+
+To see the variables that will be refined, we can print them out,
+
+.. code-block:: python
+
+    print("recipe.A =", recipe.A)
+    print("recipe.A.value =", recipe.A.value)
+    print("recipe.values =", recipe.values)
+    print("recipe.names =", recipe.names)
+    print("recipe.residual() =", recipe.residual())
+
+This should output something like,
+
+.. code-block:: bash
+
+    recipe.A = ParameterProxy(A)
+    recipe.A.value = 3
+    recipe.values = [3 5]
+    recipe.names = ['A', 'B']
+    recipe.residual() = [-78.18212598 -67.62039727 -60.63792074 -52.12278541 -41.97888213
+    -34.76069913 -27.49568671 -17.88327019 -10.00997001  -1.21702776
+    6.79454602  15.44637505  21.39664018  32.98689369  40.26685555
+    47.96728622  57.81169457  65.48416201  73.74878531  81.40669851
+    90.08765793]
+
+The ``recipe.residual()`` method computes the difference between the observed data and the model prediction.
+As you can see, the residuals are quite large at this point since we haven't performed any fitting yet.
+
+To better visualize the residuals, we can plot them,
+
+.. code-block:: python
+
+    ycalc = linefit.A.value * xobs + linefit.B.value
+
+    plt.figure(figsize=(10, 6))
+    plt.plot(xobs, yobs, marker='o', linestyle='None', label="Observed Data")
+    plt.plot(xobs, ycalc, label="Calculated Fit: Ax + B")
+    plt.legend()
+    plt.show()
+
+You should see a plot that looks something like this,
+
+.. image:: /img/linefitfig2.png
+   :alt: Plot of observed data and initial fit
+   :align: center
+   :width: 400px
+
+As you can see, the initial fit is quite poor, which is expected since we haven't refined the parameters yet.
+So... lets refine them!
+
+Perform the Least-Squares Fit
+-----------------------------
+
+Now we are ready to perform the least squares fitting using the ``leastsq`` function from ``scipy.optimize``.
+The ``leastsq`` function minimizes the sum of squares between the observed data and the model prediction
+by adjusting the parameters we marked for refinement. The least-squares algorithm is given by,
+
+.. math::
+
+    \text{minimize} \sum_{i} \left( y_{\text{obs}, i} - y_{\text{calc}, i} \right)^2
+
+This is what is known as the **objective function**. The objective function is a function that
+you want to minimize (or maximize) during the fitting process. In this case,
+the squared difference between the calculated and observed values is what the algorithm will minimize.
+In theory, our objective function could be anything. You could even customize your own!
+But for now, we will use least-squares to optimize our fit.
+
+To perform a least-squares regression, we pass the residuals
+(``recipe.residual``), which represent the differences to minimize,
+as a function of the current parameter values (``recipe.values``) to ``leastsq``.
+
+.. code-block:: python
+
+    leastsq(recipe.residual, recipe.values)
+    print("After leastsq:", recipe.names, "-->", recipe.values)
+    linefit.show()
+
+This should output something like,
+
+.. code-block:: bash
+
+    After leastsq: ['A', 'B'] --> [0.51240164 3.00692156]
+    Parameters
+    ------------------------------------------------------------------------------
+    x   [-10.  -9.  -8.  -7.  -6.  -5.  -4.  -3.  -2.  -1.   0.   1.   2.   3.
+    y   [-2.33763938 -1.9018065  -0.9653354  -0.63162421  0.22997984 -0.17955301
+    dy  [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3
+    A   0.512401638015315
+    B   3.006921559716823
+
+You can see that the parameters ``A`` and ``B`` have been updated to values that better fit the data.
+Lets print the residual sum of squares to see how well the fit performed,
+
+.. code-block:: python
+
+    print("recipe.residual() =", recipe.residual())
+
+This should output something like,
+
+.. code-block:: bash
+
+    recipe.residual() = [ 0.83916097  0.6429651  -0.76778838 -0.89453514  0.42300657  0.97663332
+    -1.50946072 -0.21983212 -0.3464077  -1.84471305 -0.11995115  1.14584239
+    1.04321154  0.92606764  0.53831321 -0.06905766 -0.02106872 -0.78551651
+    1.3405239  -0.01692016 -1.28047336]
+
+As you can see, the residuals have significantly decreased, indicating a much better fit to the data.
+
+Lets visualize the final fit by plotting the observed data and the fitted line,
+
+.. code-block:: python
+
+    ycalc = linefit.A.value * xobs + linefit.B.value
+
+    plt.figure(figsize=(10, 6))
+    plt.plot(xobs, yobs, marker='o', linestyle='None', label="Observed Data")
+    plt.plot(xobs, ycalc, label="Fitted Line: Ax + B")
+    plt.legend()
+    plt.show()
+
+You should see a plot that looks something like this,
+
+.. image:: /img/linefitfig3.png
+   :alt: Plot of observed data and final fitted line
+   :align: center
+   :width: 400px
+
+Wow! Look at that fit!
+
+``FitResults``
+--------------
+
+To summarize the fitting results, we can create a ``FitResults`` object and pass our recipe to it,
+
+.. code-block:: python
+
+    # Create FitResults to summarize the fit
+    results = FitResults(recipe)
+    print(results)
+
+This should output something like,
+
+.. code-block:: bash
+
+    Overall
+    ------------------------------------------------------------------------------
+    Residual       12.59360793
+    Contributions  12.59360793
+    Restraints     0.00000000
+    Chi2           12.59360793
+    Reduced Chi2   0.66282147
+    Rw             0.05372518
+
+    Variables
+    ------------------------------------------------------------------------------
+    A  5.18663792e-01 +/- 1.08112496e-02
+    B  2.96331208e+00 +/- 6.54653670e-02
+
+    Variable Correlations greater than 25%
+    ------------------------------------------------------------------------------
+    No correlations greater than 25%
+
+The value ``Rw`` is a measure of the quality of the fit, with lower values indicating a better fit.
+
+How to Fix Parameters
+---------------------
+
+.. note::
+
+    Because in this example we are fitting a simple line with only two parameters,
+    we can select any values for ``A`` and ``B`` and still get a good fit. However,
+    we demonstrate how to fix parameters for educational purposes.
+
+There are two ways to fix parameters in ``diffpy.cmi``, the first one is by
+using the ``.fix()`` method on a parameter,
+
+.. code-block:: python
+
+    recipe.fix(B=0)
+    print("Free:", recipe.names, "-->", recipe.values)
+    print("Fixed:", recipe.fixednames, "-->", recipe.fixedvalues)
+
+This should output something like,
+
+.. code-block:: bash
+
+    Free: ['A'] --> [0.51315825]
+    Fixed: ['B'] --> [0]
+
+The other way to fix parameters is by setting ``fixed=True`` when adding the variable
+with ``.addVar()`` to the recipe,
+
+.. code-block:: python
+
+    recipe.addVar(recipe.linefit.B, fixed=True)
+    print("Free:", recipe.names, "-->", recipe.values)
+    print("Fixed:", recipe.fixednames, "-->", recipe.fixedvalues)
+
+This should output something like,
+
+.. code-block:: bash
+
+    Free: ['A'] --> [0.49144738]
+    Fixed: ['B'] --> [5]
+
+Tips for Fitting Data
+-------------------------
+
+Before we wrap up this tutorial,
+here are some tips on selecting and refining parameters for fitting.
+
+Selecting Good Parameters
+^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Because the ``leastsq`` regressor is a local optimization, you typically need to provide good starting values
+for the parameters. The process of finding good starting values is an art which will be carefully crafted
+over time as you gain experience with fitting data. Use your scientific intuition to
+select good starting values!
+
+
+Refining Strategy
+^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Oftentimes, you need to fix certain parameters during the fitting process to find a solution that
+better fits your data. This is a common practice in data fitting to improve the stability of the fit.
+
+Typically, the process goes like this:
+
+.. admonition:: Refining Strategy
+
+    1. **Good initial guess:** Start with good initial guesses for all parameters.
+    2. **Refine on Parameters:** Refine all (or a subset of) parameters. If you see large correlations or instability,
+       try again with a different initial guess or a different subset of parameters.
+    3. **Fixing Parameters:** Fix some parameters based on the results from step 2.
+    4. **Refine again:** Refine the remaining free parameters.
+
+This process is where you spend most of your time when fitting data.
+
+Words of Encouragement
+^^^^^^^^^^^^^^^^^^^^^^^^
+
+Remember, all the computer knows how to do is minimize a value.
+It has no understanding of the physical meaning of the parameters.
+That is why we need smart people like yourself to guide the fitting process!

From c367394e815fa887fb6bbe02cd2e306f35df3725 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 13:30:26 -0500
Subject: [PATCH 164/192] news

---
 news/linefit-tutorial.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/linefit-tutorial.rst

diff --git a/news/linefit-tutorial.rst b/news/linefit-tutorial.rst
new file mode 100644
index 0000000..5b3d9e4
--- /dev/null
+++ b/news/linefit-tutorial.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add tutorial on `linefit` to documentation.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 2d45d1ff36d7a5adedc2c01d7feecf16d7b6112f Mon Sep 17 00:00:00 2001
From: Simon Billinge <sbillinge@users.noreply.github.com>
Date: Wed, 12 Nov 2025 13:40:45 -0500
Subject: [PATCH 165/192] Remove unnecessary future import in script

Removed the import of print_function from future module.
---
 docs/source/writing-script.rst | 2 --
 1 file changed, 2 deletions(-)

diff --git a/docs/source/writing-script.rst b/docs/source/writing-script.rst
index 51cadbc..d667303 100644
--- a/docs/source/writing-script.rst
+++ b/docs/source/writing-script.rst
@@ -23,8 +23,6 @@ Now, open up a new Python script and start by importing the necessary modules,
 
 .. code-block:: python
 
-    from __future__ import print_function
-
     import matplotlib.pyplot as plt
     import numpy as np
     from scipy.optimize import leastsq

From ec9abd4983504aa3a4ca912a2dde4452bdac0b95 Mon Sep 17 00:00:00 2001
From: Simon Billinge <simon.billinge@gmail.com>
Date: Wed, 12 Nov 2025 13:58:30 -0500
Subject: [PATCH 166/192] fix: add user-supplied commands to run all tests in
 cmi merge to main workflow

---
 .github/workflows/matrix-and-codecov-on-merge-to-main.yml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
index 8d863f3..9a70e7d 100644
--- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
+++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml
@@ -21,9 +21,11 @@ jobs:
         set -Eeuo pipefail
         echo "Test cmds"
         cmi -h
+        cmi info
+        cmi info packs
+        cmi info profiles
+        cmi info examples
         cmi env
-        cmi pack list
-        cmi profile list
         cmi install plotting
         if [ "${RUNNER_OS}" != "Windows" ]; then
           conda list | grep -i ipympl

From 33db96e2b0219c03590d6a43a1b65c6d99563997 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 14:31:08 -0500
Subject: [PATCH 167/192] fix windows merge to main CI issue

---
 tests/test_packsmanager.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index c0adf49..618011e 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,6 +1,7 @@
 import os
 import re
 import subprocess
+import sys
 from pathlib import Path
 
 import pytest
@@ -375,7 +376,7 @@ def test_print_packs_and_examples(
     packs_to_install, expected, example_cases, capsys, conda_env
 ):
     env_dir_str = Path(conda_env).as_posix()
-    shell = os.name == "nt"
+    shell = sys.platform.startswith("win")
     req_dir = example_cases / "case5" / "requirements" / "packs"
     for pack in packs_to_install:
         req_file = (req_dir / f"{pack}.txt").as_posix()

From dc84dd84e021a3b16e5e570aa637467f8aa15888 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 15:27:14 -0500
Subject: [PATCH 168/192] fix windows CI issue

---
 tests/conftest.py          | 7 ++++++-
 tests/test_packsmanager.py | 3 +--
 2 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index b52f7e4..0f51a62 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,4 +1,5 @@
 import json
+import os
 import subprocess
 from pathlib import Path
 
@@ -10,14 +11,18 @@
 def conda_env(tmp_path):
     env_dir = tmp_path / "fake_env"
     env_dir_str = env_dir.as_posix()
+    shell = os.name == "nt"
     subprocess.run(
         ["conda", "create", "-y", "-p", env_dir_str],
         check=True,
         capture_output=True,
+        shell=shell,
     )
     yield env_dir_str
     subprocess.run(
-        ["conda", "env", "remove", "-p", env_dir_str, "-y"], check=True
+        ["conda", "env", "remove", "-p", env_dir_str, "-y"],
+        check=True,
+        shell=shell,
     )
 
 
diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 618011e..c0adf49 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,7 +1,6 @@
 import os
 import re
 import subprocess
-import sys
 from pathlib import Path
 
 import pytest
@@ -376,7 +375,7 @@ def test_print_packs_and_examples(
     packs_to_install, expected, example_cases, capsys, conda_env
 ):
     env_dir_str = Path(conda_env).as_posix()
-    shell = sys.platform.startswith("win")
+    shell = os.name == "nt"
     req_dir = example_cases / "case5" / "requirements" / "packs"
     for pack in packs_to_install:
         req_file = (req_dir / f"{pack}.txt").as_posix()

From 6a6569d23a42eb33250643c94a1108905c3f0818 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 15:27:47 -0500
Subject: [PATCH 169/192] news

---
 news/fix-mtm.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/fix-mtm.rst

diff --git a/news/fix-mtm.rst b/news/fix-mtm.rst
new file mode 100644
index 0000000..de444e5
--- /dev/null
+++ b/news/fix-mtm.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news added.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 09803267c19d09d730cc516333fff97f1dc11eeb Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 20:09:29 -0500
Subject: [PATCH 170/192] add examples to manifest.in

---
 MANIFEST.in | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/MANIFEST.in b/MANIFEST.in
index f1a78ee..e9abb4c 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -1,9 +1,11 @@
 graft src
 graft tests
 graft requirements
-
 include AUTHORS.rst LICENSE*.rst README.rst
 
+# include examples inside the package
+recursive-include src/diffpy/cmi/docs/examples *
+
 # Exclude all bytecode files and __pycache__ directories
 global-exclude *.py[cod]  # Exclude all .pyc, .pyo, and .pyd files.
 global-exclude .DS_Store  # Exclude Mac filesystem artifacts.

From ce636e1c990bba0c6fa697623a86d49dda29d02e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 20:10:16 -0500
Subject: [PATCH 171/192] news

---
 news/ship-examples.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/ship-examples.rst

diff --git a/news/ship-examples.rst b/news/ship-examples.rst
new file mode 100644
index 0000000..27fc85d
--- /dev/null
+++ b/news/ship-examples.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news needed.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 7be150dd9e75e30f491e25163dccb3eab919f3f3 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Wed, 12 Nov 2025 20:10:48 -0500
Subject: [PATCH 172/192] restore whitespace

---
 MANIFEST.in | 1 +
 1 file changed, 1 insertion(+)

diff --git a/MANIFEST.in b/MANIFEST.in
index e9abb4c..e2614ee 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -1,6 +1,7 @@
 graft src
 graft tests
 graft requirements
+
 include AUTHORS.rst LICENSE*.rst README.rst
 
 # include examples inside the package

From 52ccaa9f9269bba0715c25fcb1ea76024a394f93 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 13 Nov 2025 11:00:09 -0500
Subject: [PATCH 173/192] include examples in manifest.in and pyproject.toml

---
 MANIFEST.in    | 2 +-
 pyproject.toml | 6 ++++++
 2 files changed, 7 insertions(+), 1 deletion(-)

diff --git a/MANIFEST.in b/MANIFEST.in
index e2614ee..0f89fb7 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -5,7 +5,7 @@ graft requirements
 include AUTHORS.rst LICENSE*.rst README.rst
 
 # include examples inside the package
-recursive-include src/diffpy/cmi/docs/examples *
+recursive-include docs/examples *
 
 # Exclude all bytecode files and __pycache__ directories
 global-exclude *.py[cod]  # Exclude all .pyc, .pyo, and .pyd files.
diff --git a/pyproject.toml b/pyproject.toml
index 7f46926..e65cd81 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -87,3 +87,9 @@ exclude = '''
   | tests/data
 )/
 '''
+
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.package-data]
+"diffpy.cmi" = ["../docs/examples/**/*"]

From f696acadf8054806c55f462acd2eee733cf9d58f Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 13 Nov 2025 11:40:50 -0500
Subject: [PATCH 174/192] fix url

---
 src/diffpy/cmi/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
index cc41441..1b3eb90 100644
--- a/src/diffpy/cmi/cli.py
+++ b/src/diffpy/cmi/cli.py
@@ -34,7 +34,7 @@ def open_manual_and_exit() -> None:
     """
     import webbrowser
 
-    url = "diffpy.org/diffpy.cmi"
+    url = "https://diffpy.org/diffpy.cmi"
     plog.info("Opening manual at %s", url)
     webbrowser.open(url)
     raise SystemExit(0)

From 92c8471ba0cd934e622f33d4d93879080c987c5e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 13 Nov 2025 11:41:15 -0500
Subject: [PATCH 175/192] news

---
 news/fix-manual-open.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/fix-manual-open.rst

diff --git a/news/fix-manual-open.rst b/news/fix-manual-open.rst
new file mode 100644
index 0000000..27fc85d
--- /dev/null
+++ b/news/fix-manual-open.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news needed.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From a1f9d68f53beeecbf57e69d972738f848cfe63f1 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 13 Nov 2025 14:52:16 -0500
Subject: [PATCH 176/192] profile header

---
 docs/source/writing-script.rst | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/docs/source/writing-script.rst b/docs/source/writing-script.rst
index d667303..4b92ace 100644
--- a/docs/source/writing-script.rst
+++ b/docs/source/writing-script.rst
@@ -62,6 +62,9 @@ You should see a scatter plot that looks something like this,
    :align: center
    :width: 400px
 
+``Profile``
+-----------
+
 Great, now lets begin setting up our fitting framework. We will start by creating a ``Profile`` to hold our data.
 This is done to encapsulate the observed data so that it can be used in the fitting process.
 

From ae0de6098bc07268bde7ef3d52cf34a20cfdb6b7 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 13 Nov 2025 14:52:37 -0500
Subject: [PATCH 177/192] news

---
 news/tutorial-profile.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/tutorial-profile.rst

diff --git a/news/tutorial-profile.rst b/news/tutorial-profile.rst
new file mode 100644
index 0000000..27fc85d
--- /dev/null
+++ b/news/tutorial-profile.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news needed.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From f6ce6891d497461ad55fa53c053ce37d7af053b1 Mon Sep 17 00:00:00 2001
From: sbillinge <4254545+sbillinge@users.noreply.github.com>
Date: Thu, 13 Nov 2025 20:47:48 +0000
Subject: [PATCH 178/192] update changelog

---
 CHANGELOG.rst                  | 39 ++++++++++++++++++++++++++++++++++
 news/cli-cmds.rst              | 23 --------------------
 news/cli-docs.rst              | 23 --------------------
 news/cmi.rst                   | 27 -----------------------
 news/copy-func-test.rst        | 23 --------------------
 news/copy-func.rst             | 23 --------------------
 news/core-ex.rst               | 23 --------------------
 news/dict-build-test.rst       | 23 --------------------
 news/entrypoint.rst            | 23 --------------------
 news/ex-path.rst               | 23 --------------------
 news/example-ci.rst            | 23 --------------------
 news/fix-manual-open.rst       | 23 --------------------
 news/fix-mtm.rst               | 23 --------------------
 news/fix-typo.rst              | 23 --------------------
 news/install-instructions.rst  | 23 --------------------
 news/linefit-tutorial.rst      | 23 --------------------
 news/move-get-packages-dir.rst | 23 --------------------
 news/print-info-ci.rst         | 23 --------------------
 news/printing-info.rst         | 23 --------------------
 news/profile-docstring.rst     | 23 --------------------
 news/rm-placeholders.rst       | 23 --------------------
 news/run-ex-on-releases.rst    | 23 --------------------
 news/ship-examples.rst         | 23 --------------------
 news/short-desc-typo.rst       | 23 --------------------
 news/stylesheets.rst           | 23 --------------------
 news/tmpdir-build.rst          | 23 --------------------
 news/tutorial-profile.rst      | 23 --------------------
 news/update-installation.rst   | 23 --------------------
 news/windows-ci.rst            | 23 --------------------
 29 files changed, 39 insertions(+), 648 deletions(-)
 delete mode 100644 news/cli-cmds.rst
 delete mode 100644 news/cli-docs.rst
 delete mode 100644 news/cmi.rst
 delete mode 100644 news/copy-func-test.rst
 delete mode 100644 news/copy-func.rst
 delete mode 100644 news/core-ex.rst
 delete mode 100644 news/dict-build-test.rst
 delete mode 100644 news/entrypoint.rst
 delete mode 100644 news/ex-path.rst
 delete mode 100644 news/example-ci.rst
 delete mode 100644 news/fix-manual-open.rst
 delete mode 100644 news/fix-mtm.rst
 delete mode 100644 news/fix-typo.rst
 delete mode 100644 news/install-instructions.rst
 delete mode 100644 news/linefit-tutorial.rst
 delete mode 100644 news/move-get-packages-dir.rst
 delete mode 100644 news/print-info-ci.rst
 delete mode 100644 news/printing-info.rst
 delete mode 100644 news/profile-docstring.rst
 delete mode 100644 news/rm-placeholders.rst
 delete mode 100644 news/run-ex-on-releases.rst
 delete mode 100644 news/ship-examples.rst
 delete mode 100644 news/short-desc-typo.rst
 delete mode 100644 news/stylesheets.rst
 delete mode 100644 news/tmpdir-build.rst
 delete mode 100644 news/tutorial-profile.rst
 delete mode 100644 news/update-installation.rst
 delete mode 100644 news/windows-ci.rst

diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index 7ce36bd..baa6442 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -4,6 +4,45 @@ Release notes
 
 .. current developments
 
+3.1.1
+=====
+
+**Added:**
+
+* Add test for ``copy_examples``.
+* Added ``print_info`` function.
+* Add workflow to run ``examples/validate_examples.py`` manually.
+* Add modules ``cli``, ``conda``, ``installer``, ``log``, ``packsmanager``, ``profilesmanager``.
+* Add cmi cli commands for managing/installing profiles and packs; example and manual commands.
+* Add `all.yml` for profile installation demonstration.
+* Add `_tests.yml` profile for profile post-steps demonstration.
+* Add test for building examples dict.
+* Add tests that run PDF example scripts
+* Add example for installing pdf pack and add example scripts.
+* Add line fitting example.
+* Add functionality for copying examples.
+* Add temp dir fixture for testing.
+* Add BG stylesheets for plotting.
+* Add tutorial on `linefit` to documentation.
+* Add installation instructions for packs.
+* Add diffpy.cmi as entrypoint.
+* Added ``print_profiles`` function.
+* Add comprehensive documentation highlighting new cli changes.
+
+**Changed:**
+
+* Changed workflow so that ``validate_examples.py`` is ran only on manual triggers.
+* Update names to skpkg standard.
+* Change requirements dir for packs and profiles management.
+* Change example dict build process.
+* Changed the cli syntax.
+* change examples directory structure to insert the name of the ``pack" that the examples exemplify.
+
+**Fixed:**
+
+* Fixed how paths are handled in tests for different operating systems.
+
+
 0.0.1
 =====
 
diff --git a/news/cli-cmds.rst b/news/cli-cmds.rst
deleted file mode 100644
index c839a92..0000000
--- a/news/cli-cmds.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Added ``print_profiles`` function.
-
-**Changed:**
-
-* Changed the cli syntax.
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/cli-docs.rst b/news/cli-docs.rst
deleted file mode 100644
index 3b9c2db..0000000
--- a/news/cli-docs.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add comprehensive documentation highlighting new cli changes.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/cmi.rst b/news/cmi.rst
deleted file mode 100644
index 1c02421..0000000
--- a/news/cmi.rst
+++ /dev/null
@@ -1,27 +0,0 @@
-**Added:**
-
-* Add modules ``cli``, ``conda``, ``installer``, ``log``, ``packsmanager``, ``profilesmanager``.
-* Add cmi cli commands for managing/installing profiles and packs; example and manual commands.
-* Add `all.yml` for profile installation demonstration.
-* Add `_tests.yml` profile for profile post-steps demonstration.
-
-**Changed:**
-
-* Update names to skpkg standard.
-* Change requirements dir for packs and profiles management.
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/copy-func-test.rst b/news/copy-func-test.rst
deleted file mode 100644
index 22d461a..0000000
--- a/news/copy-func-test.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add test for ``copy_examples``.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/copy-func.rst b/news/copy-func.rst
deleted file mode 100644
index d5d23f4..0000000
--- a/news/copy-func.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add functionality for copying examples.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/core-ex.rst b/news/core-ex.rst
deleted file mode 100644
index 07232e0..0000000
--- a/news/core-ex.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add line fitting example.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/dict-build-test.rst b/news/dict-build-test.rst
deleted file mode 100644
index de4d827..0000000
--- a/news/dict-build-test.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add test for building examples dict.
-
-**Changed:**
-
-* Change example dict build process.
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/entrypoint.rst b/news/entrypoint.rst
deleted file mode 100644
index a029cd4..0000000
--- a/news/entrypoint.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add diffpy.cmi as entrypoint.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/ex-path.rst b/news/ex-path.rst
deleted file mode 100644
index 93e0b7b..0000000
--- a/news/ex-path.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* <news item>
-
-**Changed:**
-
-* change examples directory structure to insert the name of the ``pack" that the examples exemplify.
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/example-ci.rst b/news/example-ci.rst
deleted file mode 100644
index d0453da..0000000
--- a/news/example-ci.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add tests that run PDF example scripts
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/fix-manual-open.rst b/news/fix-manual-open.rst
deleted file mode 100644
index 27fc85d..0000000
--- a/news/fix-manual-open.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news needed.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/fix-mtm.rst b/news/fix-mtm.rst
deleted file mode 100644
index de444e5..0000000
--- a/news/fix-mtm.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news added.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/fix-typo.rst b/news/fix-typo.rst
deleted file mode 100644
index 2c24335..0000000
--- a/news/fix-typo.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* no news needed.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/install-instructions.rst b/news/install-instructions.rst
deleted file mode 100644
index c8086a1..0000000
--- a/news/install-instructions.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add example for installing pdf pack and add example scripts.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/linefit-tutorial.rst b/news/linefit-tutorial.rst
deleted file mode 100644
index 5b3d9e4..0000000
--- a/news/linefit-tutorial.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add tutorial on `linefit` to documentation.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/move-get-packages-dir.rst b/news/move-get-packages-dir.rst
deleted file mode 100644
index 2b23746..0000000
--- a/news/move-get-packages-dir.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news added: Move function get_package_dir from __init__.py into packsmanager.py.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/print-info-ci.rst b/news/print-info-ci.rst
deleted file mode 100644
index 27fc85d..0000000
--- a/news/print-info-ci.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news needed.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/printing-info.rst b/news/printing-info.rst
deleted file mode 100644
index 7d48461..0000000
--- a/news/printing-info.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Added ``print_info`` function.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/profile-docstring.rst b/news/profile-docstring.rst
deleted file mode 100644
index de444e5..0000000
--- a/news/profile-docstring.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news added.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/rm-placeholders.rst b/news/rm-placeholders.rst
deleted file mode 100644
index 694c6a7..0000000
--- a/news/rm-placeholders.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news needed: rm scikit-package placeholder files.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/run-ex-on-releases.rst b/news/run-ex-on-releases.rst
deleted file mode 100644
index 20c2924..0000000
--- a/news/run-ex-on-releases.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add workflow to run ``examples/validate_examples.py`` manually.
-
-**Changed:**
-
-* Changed workflow so that ``validate_examples.py`` is ran only on manual triggers.
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/ship-examples.rst b/news/ship-examples.rst
deleted file mode 100644
index 27fc85d..0000000
--- a/news/ship-examples.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news needed.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/short-desc-typo.rst b/news/short-desc-typo.rst
deleted file mode 100644
index 7deb81d..0000000
--- a/news/short-desc-typo.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news needed, fixing typo in readme.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/stylesheets.rst b/news/stylesheets.rst
deleted file mode 100644
index 6cb17dc..0000000
--- a/news/stylesheets.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add BG stylesheets for plotting.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/tmpdir-build.rst b/news/tmpdir-build.rst
deleted file mode 100644
index 0042860..0000000
--- a/news/tmpdir-build.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add temp dir fixture for testing.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/tutorial-profile.rst b/news/tutorial-profile.rst
deleted file mode 100644
index 27fc85d..0000000
--- a/news/tutorial-profile.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* No news needed.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/update-installation.rst b/news/update-installation.rst
deleted file mode 100644
index afca515..0000000
--- a/news/update-installation.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* Add installation instructions for packs.
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* <news item>
-
-**Security:**
-
-* <news item>
diff --git a/news/windows-ci.rst b/news/windows-ci.rst
deleted file mode 100644
index ae663d1..0000000
--- a/news/windows-ci.rst
+++ /dev/null
@@ -1,23 +0,0 @@
-**Added:**
-
-* <news item>
-
-**Changed:**
-
-* <news item>
-
-**Deprecated:**
-
-* <news item>
-
-**Removed:**
-
-* <news item>
-
-**Fixed:**
-
-* Fixed how paths are handled in tests for different operating systems.
-
-**Security:**
-
-* <news item>

From 71bc739cd5539155475832044733f714d3c88e22 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 17 Nov 2025 11:15:18 -0500
Subject: [PATCH 179/192] rm python 2 code

---
 .../core/linefit/03-SrFit-demo-constraints-restraints.ipynb     | 1 -
 docs/examples/core/linefit/SrFit-demo-constraints-restraints.py | 2 --
 2 files changed, 3 deletions(-)

diff --git a/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb b/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb
index 070cd68..ba0b178 100644
--- a/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb
+++ b/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb
@@ -20,7 +20,6 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from __future__ import print_function\n",
     "%matplotlib inline\n",
     "from matplotlib.pyplot import plot, title\n",
     "\n",
diff --git a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py
index 1a4a298..4e4a651 100644
--- a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py
+++ b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py
@@ -1,5 +1,3 @@
-from __future__ import print_function
-
 import matplotlib.pyplot as plt
 import numpy as np
 from matplotlib.pyplot import plot, title

From 555994c2520438b5ff0444b9f287fdab583747fe Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 17 Nov 2025 11:17:14 -0500
Subject: [PATCH 180/192] news

---
 news/rmpy2.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/rmpy2.rst

diff --git a/news/rmpy2.rst b/news/rmpy2.rst
new file mode 100644
index 0000000..d4ffe6e
--- /dev/null
+++ b/news/rmpy2.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* Remove Python 2 code from ``linefit`` example.
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From ab35d757fdf38c2afaeff4a841c12f82c6d9d418 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 17 Nov 2025 14:25:45 -0500
Subject: [PATCH 181/192] monkeypatch _is_installed function

---
 tests/test_packsmanager.py | 31 +++++++++++++++++--------------
 1 file changed, 17 insertions(+), 14 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index c0adf49..2bf6beb 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -1,10 +1,10 @@
 import os
 import re
-import subprocess
 from pathlib import Path
 
 import pytest
 
+from diffpy.cmi import installer
 from diffpy.cmi.packsmanager import PacksManager
 
 
@@ -372,21 +372,24 @@ def test_copy_examples_force(example_cases, expected_paths, force):
 
 @pytest.mark.parametrize("packs_to_install,expected", install_params)
 def test_print_packs_and_examples(
-    packs_to_install, expected, example_cases, capsys, conda_env
+    packs_to_install, expected, example_cases, capsys, monkeypatch
 ):
-    env_dir_str = Path(conda_env).as_posix()
-    shell = os.name == "nt"
-    req_dir = example_cases / "case5" / "requirements" / "packs"
+    case5dir = example_cases / "case5"
+    req_dir = case5dir / "requirements" / "packs"
+
+    installed_reqs = []
     for pack in packs_to_install:
-        req_file = (req_dir / f"{pack}.txt").as_posix()
-        subprocess.run(
-            ["conda", "install", "-y", "--file", req_file, "-p", env_dir_str],
-            check=True,
-            capture_output=True,
-            text=True,
-            shell=shell,
-        )
-    pm = PacksManager(root_path=example_cases / "case5")
+        req_file = req_dir / f"{pack}.txt"
+        for line in req_file.read_text().splitlines():
+            line = line.strip()
+            installed_reqs.append(line)
+
+    def mock_is_installed(name: str) -> bool:
+        return name in installed_reqs
+
+    monkeypatch.setattr(installer, "_is_installed", mock_is_installed)
+
+    pm = PacksManager(root_path=case5dir)
     pm.print_packs()
     pm.print_examples()
     captured = capsys.readouterr()

From 0022c62f4198d6744cb893ca14540955498c6362 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 17 Nov 2025 14:27:18 -0500
Subject: [PATCH 182/192] news

---
 news/fix-print-test.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/fix-print-test.rst

diff --git a/news/fix-print-test.rst b/news/fix-print-test.rst
new file mode 100644
index 0000000..27fc85d
--- /dev/null
+++ b/news/fix-print-test.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news needed.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From fe89f35d4fa0a688087a31bd9835d0ddbec395b6 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 17 Nov 2025 14:28:30 -0500
Subject: [PATCH 183/192] rm conda_env fixture

---
 tests/conftest.py | 21 ---------------------
 1 file changed, 21 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index 0f51a62..af72bd5 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,31 +1,10 @@
 import json
-import os
-import subprocess
 from pathlib import Path
 
 import matplotlib
 import pytest
 
 
-@pytest.fixture(scope="function")
-def conda_env(tmp_path):
-    env_dir = tmp_path / "fake_env"
-    env_dir_str = env_dir.as_posix()
-    shell = os.name == "nt"
-    subprocess.run(
-        ["conda", "create", "-y", "-p", env_dir_str],
-        check=True,
-        capture_output=True,
-        shell=shell,
-    )
-    yield env_dir_str
-    subprocess.run(
-        ["conda", "env", "remove", "-p", env_dir_str, "-y"],
-        check=True,
-        shell=shell,
-    )
-
-
 @pytest.fixture(scope="function")
 def example_cases(tmp_path_factory):
     """Copy the entire examples tree into a temp directory once per test

From cd1eb204cd6520f291189f38a1beaff0de351a60 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Mon, 17 Nov 2025 15:52:14 -0500
Subject: [PATCH 184/192] use mocker instead of monkeypatch

---
 tests/test_packsmanager.py | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 2bf6beb..a870479 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -372,7 +372,7 @@ def test_copy_examples_force(example_cases, expected_paths, force):
 
 @pytest.mark.parametrize("packs_to_install,expected", install_params)
 def test_print_packs_and_examples(
-    packs_to_install, expected, example_cases, capsys, monkeypatch
+    packs_to_install, expected, example_cases, capsys, mocker
 ):
     case5dir = example_cases / "case5"
     req_dir = case5dir / "requirements" / "packs"
@@ -382,13 +382,15 @@ def test_print_packs_and_examples(
         req_file = req_dir / f"{pack}.txt"
         for line in req_file.read_text().splitlines():
             line = line.strip()
-            installed_reqs.append(line)
+            if line and not line.startswith("#"):
+                installed_reqs.append(line)
 
     def mock_is_installed(name: str) -> bool:
         return name in installed_reqs
 
-    monkeypatch.setattr(installer, "_is_installed", mock_is_installed)
-
+    mocker.patch.object(
+        installer, "_is_installed", side_effect=mock_is_installed
+    )
     pm = PacksManager(root_path=case5dir)
     pm.print_packs()
     pm.print_examples()

From 7d5a371c3cc16b2fef669e422731fdaaf7a9459e Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 18 Nov 2025 11:17:49 -0500
Subject: [PATCH 185/192] add fake profiles to conftest

---
 tests/conftest.py | 29 +++++++++++++++++++++++------
 1 file changed, 23 insertions(+), 6 deletions(-)

diff --git a/tests/conftest.py b/tests/conftest.py
index af72bd5..6f8d937 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -93,13 +93,30 @@ def example_cases(tmp_path_factory):
     case5e.mkdir(parents=True, exist_ok=True)
     (case5e / "script5.py").write_text(f"# {case5e.name} script5\n")
 
-    case5req_dir = root_temp_dir / "case5" / "requirements" / "packs"
-    case5req_dir.mkdir(parents=True, exist_ok=True)
+    case5reqs_dir = root_temp_dir / "case5" / "requirements"
+    case5packs_dir = case5reqs_dir / "packs"
+    case5packs_dir.mkdir(parents=True, exist_ok=True)
+    (case5packs_dir / "packA.txt").write_text("requests")
+    (case5packs_dir / "packB.txt").write_text("attrs")
+
+    case5profiles_dir = case5reqs_dir / "profiles"
+    case5profiles_dir.mkdir(parents=True, exist_ok=True)
+    profileAyml = """\
+packs:
+- packA
+
+extras:
+- ipykernel
+    """
+    profileByml = """\
+packs:
+- packB
 
-    fake_env = root_temp_dir / "case5" / "fake_env"
-    fake_env.mkdir(parents=True, exist_ok=True)
-    (case5req_dir / "packA.txt").write_text("requests")
-    (case5req_dir / "packB.txt").write_text("attrs")
+extras:
+- notebook
+    """
+    (case5profiles_dir / "profileA.yml").write_text(profileAyml)
+    (case5profiles_dir / "profileB.yml").write_text(profileByml)
 
     yield root_temp_dir
 

From 2ab01017817d7925f6bdda3f19f6a5e52b136dd5 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 18 Nov 2025 11:18:17 -0500
Subject: [PATCH 186/192] update profilesmanager to take root_path

---
 src/diffpy/cmi/profilesmanager.py | 28 ++++++++++++++++++++++++----
 1 file changed, 24 insertions(+), 4 deletions(-)

diff --git a/src/diffpy/cmi/profilesmanager.py b/src/diffpy/cmi/profilesmanager.py
index bb19edf..090d4f7 100644
--- a/src/diffpy/cmi/profilesmanager.py
+++ b/src/diffpy/cmi/profilesmanager.py
@@ -26,11 +26,26 @@
     presence_check,
 )
 from diffpy.cmi.log import plog
-from diffpy.cmi.packsmanager import PacksManager
+from diffpy.cmi.packsmanager import PacksManager, get_package_dir
 
 __all__ = ["Profile", "ProfilesManager"]
 
 
+def _installed_profiles_dir(root_path=None) -> Path:
+    """Locate requirements/profiles/ for the installed package."""
+    with get_package_dir(root_path) as pkgdir:
+        pkg = Path(pkgdir).resolve()
+        for c in (
+            pkg / "requirements" / "profiles",
+            pkg.parents[2] / "requirements" / "profiles",
+        ):
+            if c.is_dir():
+                return c
+    raise FileNotFoundError(
+        "Could not locate requirements/profiles. Check your installation."
+    )
+
+
 @dataclass
 class Profile:
     """Container for a resolved profile.
@@ -78,9 +93,14 @@ class ProfilesManager:
         Defaults to `requirements/profiles` under the installed package.
     """
 
-    def __init__(self, packs_mgr: Optional[PacksManager] = None) -> None:
-        self.packs_mgr = packs_mgr or PacksManager()
-        self.profiles_dir = self.packs_mgr.packs_dir.parent / "profiles"
+    def __init__(
+        self,
+        packs_mgr: Optional[PacksManager] = None,
+        root_path=None,
+    ) -> None:
+
+        self.packs_mgr = packs_mgr or PacksManager(root_path=root_path)
+        self.profiles_dir = _installed_profiles_dir(root_path)
 
     # Resolution & loading
     def _resolve_profile_file(self, identifier: Union[str, Path]) -> Path:

From d78efd5b2b7873952165bc6b295d704930a4e35d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 18 Nov 2025 11:18:42 -0500
Subject: [PATCH 187/192] test print_profiles function

---
 tests/test_profilesmanager.py | 47 +++++++++++++++++++++++++++++++++++
 1 file changed, 47 insertions(+)
 create mode 100644 tests/test_profilesmanager.py

diff --git a/tests/test_profilesmanager.py b/tests/test_profilesmanager.py
new file mode 100644
index 0000000..51bd328
--- /dev/null
+++ b/tests/test_profilesmanager.py
@@ -0,0 +1,47 @@
+import pytest
+import yaml
+
+from diffpy.cmi.profilesmanager import ProfilesManager
+
+install_params = [
+    (  # input: profiles to install
+        # expected: print_profile output showing profileA
+        # installed but not profileB
+        ("profileA",),
+        """Installed Profiles:
+-------------------
+  profileA
+
+Available Profiles:
+-------------------
+  profileB
+""",
+    ),
+]
+
+
+@pytest.mark.parametrize("profiles_to_install,expected", install_params)
+def test_print_profiles(
+    profiles_to_install, expected, example_cases, capsys, mocker
+):
+    case5dir = example_cases / "case5"
+    req_dir = case5dir / "requirements" / "profiles"
+
+    installed_reqs = []
+    for profile in profiles_to_install:
+        req_file = req_dir / f"{profile}.yml"
+        content = yaml.safe_load(req_file.read_text())
+        for pack in content.get("packs", []):
+            installed_reqs.append(pack)
+
+    def fake_check_profile(identifier):
+        return identifier == "profileA"
+
+    mocker.patch.object(
+        ProfilesManager, "check_profile", side_effect=fake_check_profile
+    )
+    pfm = ProfilesManager(root_path=case5dir)
+    pfm.print_profiles()
+    captured = capsys.readouterr()
+    actual = captured.out
+    assert actual.strip() == expected.strip()

From 9368d0c6a70e7c698e53207198c40240c3c26199 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 18 Nov 2025 11:19:20 -0500
Subject: [PATCH 188/192] fix comment

---
 tests/test_packsmanager.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index a870479..1a87737 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -346,8 +346,8 @@ def test_copy_examples_force(example_cases, expected_paths, force):
 
 
 install_params = [
-    (  # input: install requirements for packA
-        # expected: print_info output showing packA installed but not packB
+    (  # input: packs to install
+        # expected: output showing packA installed but not packB
         ("packA",),
         """Installed Packs:
 ----------------

From 12fc7d384ce9cf1c49e01665a3247052cb3b3154 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Tue, 18 Nov 2025 11:19:45 -0500
Subject: [PATCH 189/192] news

---
 news/print-profiles-test.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/print-profiles-test.rst

diff --git a/news/print-profiles-test.rst b/news/print-profiles-test.rst
new file mode 100644
index 0000000..c7cead8
--- /dev/null
+++ b/news/print-profiles-test.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add test for ``print_profiles``.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

From 81bbcdd97cb60e3238bb13dee2e08134b72eaed8 Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 20 Nov 2025 11:58:48 -0500
Subject: [PATCH 190/192] add colors to print statements

---
 src/diffpy/cmi/packsmanager.py    | 27 ++++++++++++++++++++-------
 src/diffpy/cmi/profilesmanager.py |  9 ++++-----
 2 files changed, 24 insertions(+), 12 deletions(-)

diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py
index e85a3e4..dc7f5c4 100644
--- a/src/diffpy/cmi/packsmanager.py
+++ b/src/diffpy/cmi/packsmanager.py
@@ -28,6 +28,20 @@
 __all__ = ["PacksManager", "get_package_dir"]
 
 
+class Styles:
+    RESET = "\033[0m"
+    # styles
+    BOLD = "\033[1m"
+    UNDER = "\033[4m"
+    # colors
+    RED = "\033[31m"
+    GREEN = "\033[32m"
+    YELLOW = "\033[33m"
+    BLUE = "\033[34m"
+    MAGENTA = "\033[35m"
+    CYAN = "\033[36m"
+
+
 def get_package_dir(root_path=None):
     """Get the package directory as a context manager.
 
@@ -353,20 +367,19 @@ def install_pack(self, identifier: str | Path) -> None:
     def print_packs(self) -> None:
         """Print information about available packs."""
         uninstalled_packs, installed_packs = [], []
+        s = Styles()
         for pack in self.available_packs():
             if self.check_pack(pack):
                 installed_packs.append(pack)
             else:
                 uninstalled_packs.append(pack)
-        print("Installed Packs:")
-        print("----------------")
+        print(f"{s.BOLD}{s.UNDER}{s.BLUE}Installed Packs:{s.RESET}")
         for pack in installed_packs:
             if not installed_packs:
                 print("  (none)")
             else:
                 print(f"  {pack}")
-        print("\nAvailable Packs:")
-        print("----------------")
+        print(f"\n{s.BOLD}{s.UNDER}{s.BLUE}Available Packs:{s.RESET}")
         if not uninstalled_packs:
             print("  (all packs installed)")
         else:
@@ -375,11 +388,11 @@ def print_packs(self) -> None:
 
     def print_examples(self) -> None:
         """Print information about available examples."""
-        print("\nExamples:")
-        print("---------")
+        s = Styles()
+        print(f"\n{s.BOLD}{s.UNDER}{s.CYAN}Examples:{s.RESET}")
         examples_dict = self.available_examples()
         for pack, examples in examples_dict.items():
-            print(f"  {pack}:")
+            print(f"  {s.BOLD}{pack}:{s.RESET}")
             for ex_name, _ in examples:
                 print(f"   - {ex_name}")
 
diff --git a/src/diffpy/cmi/profilesmanager.py b/src/diffpy/cmi/profilesmanager.py
index 090d4f7..c88b5c9 100644
--- a/src/diffpy/cmi/profilesmanager.py
+++ b/src/diffpy/cmi/profilesmanager.py
@@ -26,7 +26,7 @@
     presence_check,
 )
 from diffpy.cmi.log import plog
-from diffpy.cmi.packsmanager import PacksManager, get_package_dir
+from diffpy.cmi.packsmanager import PacksManager, Styles, get_package_dir
 
 __all__ = ["Profile", "ProfilesManager"]
 
@@ -234,21 +234,20 @@ def install(self, identifier: Union[str, Path]) -> None:
 
     def print_profiles(self) -> None:
         """Print available and installed profiles."""
+        s = Styles()
         installed_profiles, uninstalled_profiles = [], []
         for profile_name in self.available_profiles():
             if self.check_profile(profile_name):
                 installed_profiles.append(profile_name)
             else:
                 uninstalled_profiles.append(profile_name)
-        print("\nInstalled Profiles:")
-        print("-------------------")
+        print(f"\n{s.BOLD}{s.UNDER}{s.MAGENTA}Installed Profiles:{s.RESET}")
         if not installed_profiles:
             print("  (none)")
         else:
             for profile in installed_profiles:
                 print(f"  {profile}")
-        print("\nAvailable Profiles:")
-        print("-------------------")
+        print(f"\n{s.BOLD}{s.UNDER}{s.MAGENTA}Available Profiles:{s.RESET}")
         if not uninstalled_profiles:
             print("  (all profiles installed)")
         else:

From 668b921e8ed766dcf51013f48b0cd85a02e8f39d Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 20 Nov 2025 11:59:41 -0500
Subject: [PATCH 191/192] update tests to accept color

---
 tests/test_packsmanager.py    | 16 +++++++---------
 tests/test_profilesmanager.py |  8 ++++----
 2 files changed, 11 insertions(+), 13 deletions(-)

diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py
index 1a87737..61813d2 100644
--- a/tests/test_packsmanager.py
+++ b/tests/test_packsmanager.py
@@ -5,7 +5,7 @@
 import pytest
 
 from diffpy.cmi import installer
-from diffpy.cmi.packsmanager import PacksManager
+from diffpy.cmi.packsmanager import PacksManager, Styles
 
 
 def paths_and_names_match(expected, actual, root):
@@ -345,24 +345,22 @@ def test_copy_examples_force(example_cases, expected_paths, force):
             assert copied_path.read_text() == original_path.read_text()
 
 
+s = Styles()
 install_params = [
     (  # input: packs to install
         # expected: output showing packA installed but not packB
         ("packA",),
-        """Installed Packs:
-----------------
+        f"""{s.BOLD}{s.UNDER}{s.BLUE}Installed Packs:{s.RESET}
   packA
 
-Available Packs:
-----------------
+{s.BOLD}{s.UNDER}{s.BLUE}Available Packs:{s.RESET}
   packB
 
-Examples:
----------
-  packA:
+{s.BOLD}{s.UNDER}{s.CYAN}Examples:{s.RESET}
+  {s.BOLD}packA:{s.RESET}
    - ex1
    - ex2
-  packB:
+  {s.BOLD}packB:{s.RESET}
    - ex1
    - ex3
    - ex4""",
diff --git a/tests/test_profilesmanager.py b/tests/test_profilesmanager.py
index 51bd328..a9656c5 100644
--- a/tests/test_profilesmanager.py
+++ b/tests/test_profilesmanager.py
@@ -1,19 +1,19 @@
 import pytest
 import yaml
 
+from diffpy.cmi.packsmanager import Styles
 from diffpy.cmi.profilesmanager import ProfilesManager
 
+s = Styles()
 install_params = [
     (  # input: profiles to install
         # expected: print_profile output showing profileA
         # installed but not profileB
         ("profileA",),
-        """Installed Profiles:
--------------------
+        f"""{s.BOLD}{s.UNDER}{s.MAGENTA}Installed Profiles:{s.RESET}
   profileA
 
-Available Profiles:
--------------------
+{s.BOLD}{s.UNDER}{s.MAGENTA}Available Profiles:{s.RESET}
   profileB
 """,
     ),

From f099e746c794e30581d9b29e5f5a4b73e2ad008c Mon Sep 17 00:00:00 2001
From: Caden Myers <cjm2304@columbia.edu>
Date: Thu, 20 Nov 2025 12:00:14 -0500
Subject: [PATCH 192/192] news

---
 news/color-print.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/color-print.rst

diff --git a/news/color-print.rst b/news/color-print.rst
new file mode 100644
index 0000000..20e05e0
--- /dev/null
+++ b/news/color-print.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add color to console print statements.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>