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.