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CHANGELOG.md

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Release notes

Unreleased - Version 3.0.2

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.