Release 2.2.1

• Adds the ability to perform QPA from a powder pattern when the crystalline phases are known, with an example notebook from the 1999 round Robin
• Solves an issue where updating the Crystal widget would append a js output for each update
• A few changes to setup.py to specify optional modules (but setup.py is not used anyway so this is mostly for documentation)
• Add python 3.8 as supported (should work in 3.9 as well but needs testing)
• There was a change in the previous version where the str() of a molecule used to return the XML output, but this has changed. A RefinableObj.xml() convenience function has been added
• Added a PbSO4 notebook example with joint X+N optimisation
• Solves an issue where using XMLInput() on a Crystal could lead to a crash if the structure was not empty and the scattering powers where added manually (not by importing a Molecule). DeleteRefParInDestructor is now correctly taken into account there, also with a hook to re-use existing scattering power when possible to avoid (minimise) memory leaks.
• Solves an issue with the import of urllib.request.urlopen
• When adding an Atom or a Molecule to a Crystal, an exception will now be raised if the used ScatteringPower are not already added to the Crystal (this could lead to a crash). Check this is OK for Diffpy-CMI
• Update doc:
  • add references specific to the recent changes (powder pattern, crystal 3D view, global optimisation,...) including me a contact.
  • update some info about installing from source
  • replace m2r by m2r2 for sphinx as m2r seems abandoned
  • added the example notebooks in the sphinx documentation (requires nbsphinx and nbsphinx-link). The javascript 3D crystal views are even preserved.

Release 2.2.0

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.

Release 2.1.0

See CHANGELOG.md for detailed release notes.

Release is also available at https://pypi.python.org/pypi.

Release 2.0.2

Changes since v2.0.1

• Bump up MACOSX_DEPLOYMENT_TARGET to 10.7 for conda.
• Add debug.py script for debugging unit tests.
• Use automated test discovery instead of test list.
• Update to NumPy C-API 1.7.
• Move all sources to "src" sub-directory.
• Open CIF files in binary mode (required for Python 3).
• Update package to be both Python 3 and Python 2 compatible.
• Remove outdated use of diffpy.structure.

Release is also available at https://pypi.python.org/pypi.

Release 2.0.1

Changes since v2.0

• Add patch field to libobjcryst_version_info.
• Fix compiler warnings on missing return value.
• Add tips on building with Anaconda libobjcryst.
• Extract exact version from a tagged git archive.
• Exclude development files from a git-archive package.

Release is also available at https://pypi.python.org/pypi.

Release 2.0

Use the attached tarball, automatic archives have incomplete version data.

md5sum

6aed78c4769d4eab30f3cda746714b09  pyobjcryst-2.0.tar.gz

Changes since v1.0:

• Improve handling of version metadata.
• Add interface to the ScatteringData class.
• Add interface to DiffractionDataSingleCrystal.
• Format post-release versions as per PEP 440.
• Avoid crash for scattering power of dummy atoms.
• Pass compiler environment variables for Mac OS X.
• Add interface to Molecule::GetFormula.
• Add Crystal::ConnectAtoms() and extra options to CreateCrystalFromCIF.
• Add interface to PowderPattern classes.
• Adjust for the changed API in libobjcryst v2015.
• Use the latest python_streambuf.hpp from cctbx.
• Add conda build recipe.
• Activate travis builds and coverage reports.
• Add badges for unit test status and test coverage.
• Remove unnecessary headers and ScatteringDataWrap.
• Fix code formatting - remove trailing blanks and empty lines.
• Clean up redundant includes.
• Enforce object-ownership of PowderPattern components.
• Add libobjcryst_version_info to the version module.
• Update installation instructions in README file.
• Add loadCrystal convenience function.

Release 1.0

Use the uploaded tarball, automatic archives have no version data.
Release is also available at https://pypi.python.org/pypi.

md5sum

047b68d3acfdcc95683f91121078d623  pyobjcryst-1.0.tar.gz