Release notes#

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 (diffpy/pyobjcryst#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 (diffpy/pyobjcryst#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 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

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#

Notable differences from version 2.1.0.

  • 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#

Notable differences from version 2.0.1.

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 which was 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.