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Release notes

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

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:

Fixes:

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