2025.1.0

Fixed:

• Code brought up to scikit-package level 5 standards with automated release workflows

Removed:

• Removed fallback version handling in src/pyobjcryst/version.py.

Version 2024.2.2

Changes

Fixes
~~~~~

- Correct powder pattern plotting with a non-empty name

Version 2024.2.1
----------------

Changes

• PowderPattern:
  • Fix re-using a matplotlib figure when plotting
  • Add figure property

Version 2024.2

Changes

- **DiffractionDataSingleCrystal**: add ``SetHklIobs``, ``SetIobs``, ``SetSigma``, ``GetSigma``, ``GetChi2``, ``FitScaleFactorForRw`` and ``FitScaleFactorForR`` (`issue #42 <https://github.com/diffpy/pyobjcryst/issues/42>`_)
- Add a single crystal data notebook example
- Online documentation notebooks now include the plots `<https://pyobjcryst.readthedocs.io/en/latest/examples>`_

Fixes
~~~~~

- From libobjcryst: update the ScatteringComponentList when a Scatterer is removed from a Crystal (`issue #41 <https://github.com/diffpy/pyobjcryst/issues/41>`_)

Version 2024.1
--------------

Changes

• Add python access to MolZAtom, for Molecule.AsZMatrix()

Version 2.2.6

Changes

- Support for Windows and Python>=3.8
- Added a zoom limit for 3D crystal views

Fixes
~~~~~

- Correct error preventing pyobjcryst import for Windows and Python>=3.8 (`issue #33 <https://github.com/diffpy/pyobjcryst/issues/33>`_)
- Fix for matplotlib >=3.7.0 when removing hkl labels

Version 2.2.5
--------------

Changes

• Raise an exception if alpha, beta or gamma are not within ]0;pi[ when changing lattice angles
• Add UnitCell.ChangeSpaceGroup()

Fixes

- Avoid duplication of plots when using ipympl (aka ``%matplotlib widget``)
- Correct powder pattern tests to avoid warnings

Deprecated

• loadCrystal – use create_crystal_from_cif() instead

Version 2.2.4

Changes

- 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%

Fixes
~~~~~

- Fixed the powder pattern indexing test

Version 2.2.3
--------------

Added
~~~~~

- Support for Windows install (works with Python 3.7, and with PyPy 3.8 and 3.9)
- Native support for Apple arm64 (M1, M2) processors
- Fourier maps calculation
- Add ``gDiffractionDataSingleCrystalRegistry`` to globals

Version 2.2.2
--------------

Changes

• 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()
• Moved global object registries to pyobjcryst.globals
• Update documentation

Fixed

- Fix access to ``PRISM_TETRAGONAL_DICAP``, ``PRISM_TRIGONAL``, ``ICOSAHEDRON`` and ``TRIANGLE_PLANE``
- Fix powder pattern plot issues (NaN and update of hkl text with recent matplotlib versions)

Version 2.2.1 -- 2021-11-28
----------------------------

- Add quantitative phase analysis with ``PowderPattern.qpa()``, including an example notebook using the QPA Round-Robin data
- Correct import of ``urllib.request.urllopen()`` when loading CIF or z-matrix files from HTTP URLs
- Fix blank line javascript output when updating the Crystal 3D view
- Add ``RefinableObj.xml()`` to directly get the XMLOutput as a string
- Add example notebooks to the sphinx-generated html documentation
- 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)

Version 2.2.0 -- 2021-06-08
----------------------------

- Add access to ``Radiation`` class & functions to change RadiationType, wavelength in ``PowderPattern`` and ``ScatteringData`` (and hence ``DiffractionDataSingleCrystal``) classes
- Fix the custodian_ward when creating a ``PowderPatternDiffraction``: ``PowderPatternDiffraction`` must persist while ``PowderPattern`` exists, and Crystal must persist while ``PowderPatternDiffraction`` exists
- Add 3D Crystal viewer ``pyobjcryst.crystal.Crystal.widget_3d``

Version 2.1.0 -- 2019-03-11
----------------------------

Added

• Support for Python 3.7
• Validation of compiler options from python-config
• Make scons scripts compatible with Python 3 and Python 2
• Support np.array arguments for SetPowderPatternX, SetPowderPatternObs
• Declare compatible version requirements for client Anaconda packages
• Facility for silencing spurious console output from libobjcryst

Changed

- Build Anaconda package with Anaconda C++ compiler
- Update to libobjcryst 2017.2.x

Deprecated

• Variable __gitsha__ in the version module, renamed to __git_commit__

Removed

- Support for Python 3.4

Fixed
~~~~~

- Ambiguous use of boost::python classes and functions
- Name suffix resolution of ``boost_python`` shared library
- ``SetPowderPatternX`` crash for zero-length argument
- Incorrectly doubled return value from ``GetInversionCenter``

2025.1.0-rc.0

What's Changed

• Skpkg: update pyobjcryst by @Tieqiong in #53
• Add ipynb outputs and data, pcmt, workflows by @Tieqiong in #56
• update wheel setup by @Tieqiong in #59

New Contributors

• @Tieqiong made their first contribution in #53

Full Changelog: v2024.2.1...2025.1.0-rc.0

2024.2.1

Version 2024.2.1

Changes

• PowderPattern:
  • fix re-using a matplotlib figure when plotting
  • add 'figure' property

Version 2024.2

Changes

• DiffractionDataSingleCrystal: add SetHklIobs, SetIobs, SetSigma, GetSigma,
  GetChi2, FitScaleFactorForRw and FitScaleFactorForR
  (#42)
• Add a single crystal data notebook example
• Online documentation notebooks now include the plots
  (https://pyobjcryst.readthedocs.io/en/latest/examples)

Fixes

• From libobjcryst: update the ScatteringComponentList when a Scatterer is removed
  from a Crystal (#41)

2024.2

Version 2024.2

Changes

• DiffractionDataSingleCrystal: add SetHklIobs, SetIobs, SetSigma, GetSigma,
  GetChi2, FitScaleFactorForRw and FitScaleFactorForR
  (#42)
• Add a single crystal data notebook example
• Online documentation notebooks now include the plots
  (https://pyobjcryst.readthedocs.io/en/latest/examples)

Fixes

• From libobjcryst: update the ScatteringComponentList when a Scatterer is removed
  from a Crystal (#41)

2024.1.1

Version 2024.1.1

Changes

• Add python access to MolZAtom, for Molecule.AsZMatrix()

Release 2.2.6

Changes

• Support for windows and python>=3.8
• Added a zoom limit for 3D crystal views

Fixes

• Correct error preventing pyobjcryst import for windows and python>=3.8
  (#33)
• Fix for matplotlib >=3.7.0 when removing hkl labels

2.2.5

Version 2.2.5

Changes

• Raise an exception if alpha, beta or gamma are not within ]0;pi[ when
  changing lattice angles
• Add UnitCell.ChangeSpaceGroup()

Fixes

• Avoid duplication of plots when using ipympl (aka %matplotlib widget)
• Correct powder pattern tests to avoid warnings

Deprecated

• loadCrystal - use create_crystal_from_cif() instead

2.2.4

Version 2.2.4

Changes

• the list of HKL reflections will now be automatically be re-generated
  for a PowderPatternDiffraction when the Crystal's spacegroup changes,
  or the lattice parameters are modified by more than 0.5%

Fixes

• Fixed the powder pattern indexing test

Version 2.2.3

Added

• Support for windows install (works with python 3.7, and
  also -only with pypy- 3.8 and 3.9)
• Native support for Apple arm64 (M1, M2) processors
• Fourier maps calculation
• Add gDiffractionDataSingleCrystalRegistry to globals

Release 2.2.2

• 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()
• Moved global object registries to pyobjcryst.globals
• Fix powder pattern plot issues (NaN and update of hkl text with recent matplotlib versions)
• Fix access to some polyhedra types
• Update documentation

Release 2.2.1

• Adds the ability to perform QPA from a powder pattern when the crystalline phases are known, with an example notebook from the 1999 round Robin
• Solves an issue where updating the Crystal widget would append a js output for each update
• A few changes to setup.py to specify optional modules (but setup.py is not used anyway so this is mostly for documentation)
• Add python 3.8 as supported (should work in 3.9 as well but needs testing)
• There was a change in the previous version where the str() of a molecule used to return the XML output, but this has changed. A RefinableObj.xml() convenience function has been added
• Added a PbSO4 notebook example with joint X+N optimisation
• Solves an issue where using XMLInput() on a Crystal could lead to a crash if the structure was not empty and the scattering powers where added manually (not by importing a Molecule). DeleteRefParInDestructor is now correctly taken into account there, also with a hook to re-use existing scattering power when possible to avoid (minimise) memory leaks.
• Solves an issue with the import of urllib.request.urlopen
• When adding an Atom or a Molecule to a Crystal, an exception will now be raised if the used ScatteringPower are not already added to the Crystal (this could lead to a crash). Check this is OK for Diffpy-CMI
• Update doc:
  • add references specific to the recent changes (powder pattern, crystal 3D view, global optimisation,...) including me a contact.
  • update some info about installing from source
  • replace m2r by m2r2 for sphinx as m2r seems abandoned
  • added the example notebooks in the sphinx documentation (requires nbsphinx and nbsphinx-link). The javascript 3D crystal views are even preserved.