Release Notes

3.2.2

Added:

  • Unit test for version.py

  • support for numpy >=2.0

Fixed:

  • tests folder at the root of the repo

  • Add pip dependencies under pip.txt and conda dependencies under conda.txt

  • element/label itemsize to 5 in _linkAtomAttribute to support numpy >=2.0

  • Recookiecut package to the group standard

3.2.1

3.2.0

Changed:

  • Removed support for Python 2

  • This version only supporting Python 3.10, 3.11, 3.12

  • All docstrings style updated to numpydoc

Deprecated:

  • Deprecated the diffpy.structure.applications module. Use diffpy.structure.apps instead

Removed:

  • Removed all six compatibility code

Fixed:

  • Repo structure modified to the new diffpy standard

Version 3.1.0 - 2022-12-04

Added

  • Compatibility with Python 3.10, 3.9, 3.8

Changed

Deprecated

Removed

  • Remove the support for Python 3.5, 3.6.

Fixed

Version 3.0.2 - 2022-10-12

Added

  • A string representation of SpaceGroup with key information.

Changed

  • Bumped minimum PyCifRW version to 4.4.3.

Deprecated

Removed

Fixed

  • Handling of paths on Windows when using the P_cif parser.

Version 3.0.1 - 2019-06-27

Added

  • Function FindSpaceGroup for space group lookup from its list of symmetry operations.

Changed

  • Reuse existing SpaceGroup instance when loading a CIF file.

  • Improve check of SpaceGroup identifiers in GetSpaceGroup.

  • When loading CIF file, preset Atom.anisotropy according to symmetry constraints at each site. Adhere to specific ADP type when specified in the CIF.

Removed

  • Unused attribute SpaceGroup.alt_name.

Fixed

  • Fix inconsistent (Atom, Structure) pickle. Preserve Atom ownership in a Structure after pickling and unpickling.

  • Spuriously linked array-view values after stru.xyz = 0.

  • Preserve scalar value type when setting stru.occupancy = value.

  • Process unknown CIF occupancy “?” as an occupancy of 1.

  • Incorrect SymOp list for spacegroup “B11m” (number 1008).

Version 3.0.0 - 2019-03-11

Notable differences from version 1.3.5.

Added

  • Compatibility with Python 3.7, 3.6, 3.5 in addition to 2.7.

  • Aliases for 17 non-standard space group names from cctbx.

  • Support for intersphinx links to Python and NumPy documentation.

  • Dependency and use of the six PY2/PY3 compatibility package.

  • Documentation hosting at readthedocs.org.

Changed

  • Rename the package and all its module names to lowercase.

  • Use UTF-8 encoding when writing structure files.

  • Refactor parsing of XCFG format. Avoid use of generated code.

  • Refactor all starred imports to explicit so they can be checked.

  • Adopt napoleon style for docstrings.

  • Update docstrings for Atom, Lattice, SymOp, SpaceGroup.

  • Switch to platform-independent “noarch” Anaconda package.

Deprecated

  • Old camel case module names such as diffpy.Structure.

  • Variable __gitsha__ in the version module which was renamed to __git_commit__.

Removed

  • Unused exception IsotropyError.

  • Unused class BRAtomsStructure and associated parser.

Fixed

  • Loading of empty CIF files with no specified sites.

  • Parsing of CIFs with ? value for unknown displacement parameters.

  • Symmetry constraint equations for ADPs so they avoid self-reference.

  • Use StructureFormatError exception for CIF with unknown space group.

  • Open files within the with context so they get closed when done.

  • Invalid escape sequences in string values.