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* Online documentation notebooks now include the plots `<https://pyobjcryst.readthedocs.io/en/latest/examples>`_
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Fixes
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~~~~~
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**Fixes:**
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- From libobjcryst: update the ScatteringComponentList when a Scatterer is removed from a Crystal (`issue #41 <https://github.com/diffpy/pyobjcryst/issues/41>`_)
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* From libobjcryst: update the ScatteringComponentList when a Scatterer is removed from a Crystal (`issue #41 <https://github.com/diffpy/pyobjcryst/issues/41>`_)
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Version 2024.1
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--------------
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Changes
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~~~~~~~
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**Changes:**
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- Add python access to MolZAtom, for ``Molecule.AsZMatrix()``
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* Add python access to MolZAtom, for ``Molecule.AsZMatrix()``
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Version 2.2.6
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--------------
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Changes
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~~~~~~~
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**Changes:**
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- Support for Windows and Python>=3.8
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- Added a zoom limit for 3D crystal views
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* Support for Windows and Python>=3.8
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* Added a zoom limit for 3D crystal views
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Fixes
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~~~~~
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**Fixes:**
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- Correct error preventing pyobjcryst import for Windows and Python>=3.8 (`issue #33 <https://github.com/diffpy/pyobjcryst/issues/33>`_)
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- Fix for matplotlib >=3.7.0 when removing hkl labels
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* Correct error preventing pyobjcryst import for Windows and Python>=3.8 (`issue #33 <https://github.com/diffpy/pyobjcryst/issues/33>`_)
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* Fix for matplotlib >=3.7.0 when removing hkl labels
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Version 2.2.5
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--------------
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Changes
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~~~~~~~
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**Changes:**
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- Raise an exception if ``alpha``, ``beta`` or ``gamma`` are not within ``]0;pi[`` when changing lattice angles
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- Add ``UnitCell.ChangeSpaceGroup()``
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* Raise an exception if ``alpha``, ``beta`` or ``gamma`` are not within ``]0;pi[`` when changing lattice angles
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* Add ``UnitCell.ChangeSpaceGroup()``
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Fixes
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~~~~~
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**Fixes:**
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- Avoid duplication of plots when using ipympl (aka ``%matplotlib widget``)
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- Correct powder pattern tests to avoid warnings
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* Avoid duplication of plots when using ipympl (aka ``%matplotlib widget``)
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* Correct powder pattern tests to avoid warnings
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Deprecated
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~~~~~~~~~~
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**Deprecated:**
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- ``loadCrystal`` – use ``create_crystal_from_cif()`` instead
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* ``loadCrystal`` – use ``create_crystal_from_cif()`` instead
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Version 2.2.4
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--------------
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Changes
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~~~~~~~
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**Changes:**
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- The list of HKL reflections will now be automatically re-generated for a ``PowderPatternDiffraction`` when the Crystal's spacegroup changes, or the lattice parameters are modified by more than 0.5%
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* The list of HKL reflections will now be automatically re-generated for a ``PowderPatternDiffraction`` when the Crystal's spacegroup changes, or the lattice parameters are modified by more than 0.5%
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Fixes
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~~~~~
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**Fixes:**
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- Fixed the powder pattern indexing test
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* Fixed the powder pattern indexing test
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Version 2.2.3
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--------------
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Added
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~~~~~
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**Added:**
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- Support for Windows install (works with Python 3.7, and with PyPy 3.8 and 3.9)
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- Native support for Apple arm64 (M1, M2) processors
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- Fourier maps calculation
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- Add ``gDiffractionDataSingleCrystalRegistry`` to globals
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* Support for Windows install (works with Python 3.7, and with PyPy 3.8 and 3.9)
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* Native support for Apple arm64 (M1, M2) processors
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* Fourier maps calculation
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* Add ``gDiffractionDataSingleCrystalRegistry`` to globals
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Version 2.2.2
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--------------
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Changes
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~~~~~~~
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**Changes:**
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- Add correct wrapping for C++-instantiated objects available through global registries, e.g. when loading an XML file. The objects are decorated with the python functions when accessed through the global registries ``GetObj()``
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- Moved global object registries to ``pyobjcryst.globals``
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- Update documentation
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* Add correct wrapping for C++-instantiated objects available through global registries, e.g. when loading an XML file. The objects are decorated with the python functions when accessed through the global registries ``GetObj()``
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* Moved global object registries to ``pyobjcryst.globals``
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* Update documentation
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Fixed
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~~~~~
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**Fixed:**
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- Fix access to ``PRISM_TETRAGONAL_DICAP``, ``PRISM_TRIGONAL``, ``ICOSAHEDRON`` and ``TRIANGLE_PLANE``
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- Fix powder pattern plot issues (NaN and update of hkl text with recent matplotlib versions)
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* Fix access to ``PRISM_TETRAGONAL_DICAP``, ``PRISM_TRIGONAL``, ``ICOSAHEDRON`` and ``TRIANGLE_PLANE``
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* Fix powder pattern plot issues (NaN and update of hkl text with recent matplotlib versions)
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Version 2.2.1 -- 2021-11-28
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----------------------------
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- Add quantitative phase analysis with ``PowderPattern.qpa()``, including an example notebook using the QPA Round-Robin data
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- Correct import of ``urllib.request.urllopen()`` when loading CIF or z-matrix files from HTTP URLs
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- Fix blank line javascript output when updating the Crystal 3D view
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- Add ``RefinableObj.xml()`` to directly get the XMLOutput as a string
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- Add example notebooks to the sphinx-generated html documentation
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- Fix issue when using ``Crystal.XMLInput()`` for a non-empty structure. Existing scattering power will be re-used when possible, and otherwise not deleted anymore (which could lead to crashes)
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* Add quantitative phase analysis with ``PowderPattern.qpa()``, including an example notebook using the QPA Round-Robin data
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* Correct import of ``urllib.request.urllopen()`` when loading CIF or z-matrix files from HTTP URLs
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* Fix blank line javascript output when updating the Crystal 3D view
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* Add ``RefinableObj.xml()`` to directly get the XMLOutput as a string
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* Add example notebooks to the sphinx-generated html documentation
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* Fix issue when using ``Crystal.XMLInput()`` for a non-empty structure. Existing scattering power will be re-used when possible, and otherwise not deleted anymore (which could lead to crashes)
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Version 2.2.0 -- 2021-06-08
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----------------------------
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- Add access to ``Radiation`` class & functions to change RadiationType, wavelength in ``PowderPattern`` and ``ScatteringData`` (and hence ``DiffractionDataSingleCrystal``) classes
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- Fix the custodian_ward when creating a ``PowderPatternDiffraction``: ``PowderPatternDiffraction`` must persist while ``PowderPattern`` exists, and Crystal must persist while ``PowderPatternDiffraction`` exists
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- Add 3D Crystal viewer ``pyobjcryst.crystal.Crystal.widget_3d``
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* Add access to ``Radiation`` class & functions to change RadiationType, wavelength in ``PowderPattern`` and ``ScatteringData`` (and hence ``DiffractionDataSingleCrystal``) classes
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* Fix the custodian_ward when creating a ``PowderPatternDiffraction``: ``PowderPatternDiffraction`` must persist while ``PowderPattern`` exists, and Crystal must persist while ``PowderPatternDiffraction`` exists
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* Add 3D Crystal viewer ``pyobjcryst.crystal.Crystal.widget_3d``
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Version 2.1.0 -- 2019-03-11
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----------------------------
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Added
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~~~~~
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**Added:**
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- Support for Python 3.7
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- Validation of compiler options from ``python-config``
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- Make scons scripts compatible with Python 3 and Python 2
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- Support ``np.array`` arguments for ``SetPowderPatternX``, ``SetPowderPatternObs``
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- Declare compatible version requirements for client Anaconda packages
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- Facility for silencing spurious console output from libobjcryst
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* Support for Python 3.7
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* Validation of compiler options from ``python-config``
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* Make scons scripts compatible with Python 3 and Python 2
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* Support ``np.array`` arguments for ``SetPowderPatternX``, ``SetPowderPatternObs``
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* Declare compatible version requirements for client Anaconda packages
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* Facility for silencing spurious console output from libobjcryst
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Changed
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~~~~~~~
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**Changed:**
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- Build Anaconda package with Anaconda C++ compiler
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- Update to libobjcryst 2017.2.x
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* Build Anaconda package with Anaconda C++ compiler
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* Update to libobjcryst 2017.2.x
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Deprecated
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~~~~~~~~~~
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**Deprecated:**
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- Variable ``__gitsha__`` in the ``version`` module, renamed to ``__git_commit__``
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* Variable ``__gitsha__`` in the ``version`` module, renamed to ``__git_commit__``
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Removed
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**Removed:**
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- Support for Python 3.4
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* Support for Python 3.4
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Fixed
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~~~~~
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**Fixed:**
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- Ambiguous use of boost::python classes and functions
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- Name suffix resolution of ``boost_python`` shared library
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- ``SetPowderPatternX`` crash for zero-length argument
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- Incorrectly doubled return value from ``GetInversionCenter``
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* Ambiguous use of boost::python classes and functions
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* Name suffix resolution of ``boost_python`` shared library
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* ``SetPowderPatternX`` crash for zero-length argument
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* Incorrectly doubled return value from ``GetInversionCenter``
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