Release Notes

3.2.3

Added:

• Use GitHub Actions to build, release, upload to PyPI

• Added issue template for PyPI/GitHub release

• Include GitHub Issues templates for bug report and feature request

Fixed:

• Add getting started section and re-arrange install success check instructions

• Added termial script for transtru app in pyproject.toml

• Changed requires-python to align with classifiers

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.