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 (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 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 theversion
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
.