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CHANGELOG.md

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Release notes

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#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.