Merge pull request #91 from dragonyanglong/next

update readme and tutorial files.

Author: dragonyanglong

CHANGELOG.md

@@ -2,7 +2,7 @@
 
 Notable differences from version 1.1.2.
 
-## Version 2.0.0 – 2023-05-04
+## Version 2.0.1 – 2023-05-11
 
 ### Added
 
@@ -12,6 +12,7 @@ Notable differences from version 1.1.2.
 ### Changed
 
 - Update wxpython to 4.1.1 and remove incompatible align flags.
+- Update tutorial project files for py3.
 
 ### Deprecated
 
@@ -20,4 +21,3 @@ Notable differences from version 1.1.2.
 ### Fixed
 
 - Incompatible conversion between bytes and str from py2 to py3.
-- 

README.rst

@@ -20,7 +20,7 @@ is available in the doc/Farrow-jpcm-2007.pdf paper.
 REQUIREMENTS
 ------------------------------------------------------------------------
 
-PDFgui requires Python 3.7, 3.8, 3.9, or 2.7 and several third-party
+PDFgui requires Python 3.8+ or 2.7 and several third-party
 libraries that are used by PDFgui and its components.
 
 * setuptools   - tools for installing Python packages

src/diffpy/pdfgui/doc/tutorial/CdSe-nano.ddp

@@ -2,11 +2,11 @@ title  structure Ni  FCC
 format pdffit
 scale   1.000000
 sharp   0.000000, 0.000000, 1.000000, 0.000000
-spcgr  Fm-3m
+spcgr  Fm-3m           
 cell    3.520000,  3.520000,  3.520000, 90.000000, 90.000000, 90.000000
 dcell   0.000000,  0.000000,  0.000000,  0.000000,  0.000000,  0.000000
 ncell        1,       1,       1,         4
-atoms
+atoms 
 NI          0.00000000        0.00000000        0.00000000       1.0000
             0.00000000        0.00000000        0.00000000       0.0000
             0.00250000        0.00250000        0.00250000
@@ -27,7 +27,7 @@ NI          0.50000000        0.00000000        0.50000000       1.0000
             0.00000000        0.00000000        0.00000000
 NI          0.50000000        0.50000000        0.00000000       1.0000
             0.00000000        0.00000000        0.00000000       0.0000
-            0.00250000        0.00250000        0.00250000
+            0.00250000        0.00250000        0.00250000   
             0.00000000        0.00000000        0.00000000
             0.00000000        0.00000000        0.00000000
             0.00000000        0.00000000        0.00000000

src/diffpy/pdfgui/doc/tutorial/CdSe-nano.ddp3

@@ -7,10 +7,8 @@
 are plotted versus temperature and saved to "mno-bond-lengths.dat" file.
 '''
 
-from __future__ import print_function
-
 # PDFgui project file
-project_file = 'lmo-template.ddp'
+project_file = 'lmo-template.ddp3'
 output_file = 'mno-bond-lengths.dat'
 
 # Import tui (Text User Interface) functions from diffpy.pdfgui
@@ -28,9 +26,9 @@
 
 def shortestBond_MnO(stru):
     """extract the shortest MnO bond length in a structure.
-
+    
     stru -- initial or refined phase from a PDFgui project
-
+    
     Return the shortest bond length.
     """
     pf.reset()
@@ -54,15 +52,15 @@ def shortestBond_MnO(stru):
 
 # Save bond lengths to a file
 outfile = open(output_file, 'w')
-print("# Shortest Mn-O bond length extracted from", project_file, file=outfile)
-print("# temperature(K) bond_length(A)", file=outfile)
+print("# Shortest Mn-O bond length extracted from {}".format(project_file), file = outfile)
+print("# temperature(K) bond_length(A)", file = outfile)
 for t, b in zip(temperatures, MnO_bond_lengths):
-    print(t, b, file=outfile)
+    print("{}, {}".format(t, b), file = outfile)
 outfile.close()
 
 dashline = 78 * '-'
 print(dashline)
-print("Mn-O bond lengths saved to", output_file)
+print("Mn-O bond lengths saved to {}".format(output_file))
 print(dashline)
 
 # Plot results using matplotlib; pylab is a part of matplotlib that