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Release notes

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.