- correct powder pattern plotting with a non-empty name
- PowderPattern:
- fix re-using a matplotlib figure when plotting
- add 'figure' property
- 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)
- From libobjcryst: update the ScatteringComponentList when a Scatterer is removed from a Crystal (#41)
- Add python access to MolZAtom, for Molecule.AsZMatrix()
- Support for windows and python>=3.8
- Added a zoom limit for 3D crystal views
- Correct error preventing pyobjcryst import for windows and python>=3.8 (#33)
- Fix for matplotlib >=3.7.0 when removing hkl labels
- Raise an exception if alpha, beta or gamma are not within ]0;pi[ when changing lattice angles
- Add UnitCell.ChangeSpaceGroup()
- Avoid duplication of plots when using ipympl (aka %matplotlib widget)
- Correct powder pattern tests to avoid warnings
- loadCrystal - use create_crystal_from_cif() instead
- 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%
- Fixed the powder pattern indexing test
- 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
- 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
- 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)
- 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).
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.
Notable differences from version 2.0.1.
- 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.
- Build Anaconda package with Anaconda C++ compiler.
- Update to libobjcryst 2017.2.x.
- Variable
__gitsha__in theversionmodule which was renamed to__git_commit__.
- Support for Python 3.4.
- Ambiguous use of boost::python classes and functions.
- Name suffix resolution of
boost_pythonshared library. SetPowderPatternXcrash for zero-length argument.- Incorrectly doubled return value from
GetInversionCenter.