pymatgen
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`is_subgroup()` modifications in `SpaceGroup` and `PointGroup`
Summary
Resolves #3937 .
SpaceGroup
- enabled isomorphic group subgroup relationships, added test
- Constrained https://github.com/materialsproject/pymatgen/blob/02341828b94a001b4f3cbdae6b24eaeeb0df7d7d/src/pymatgen/symmetry/groups.py#L528 to non-klassengleiche group subgroup relationships so cases like
assert SpaceGroup("Fm-3m").is_subgroup(SpaceGroup("Pm-3m"))pass, added test - fixed bug introduced by me in #3859 (Apologies!) of wrong short Hermann Mauguin symbol computation for multiple trigonal groups
- modified
point_groupentries ofsymm_data.jsonto be possiblesymbolattributes ofPointGroup(also see comment below)
PointGroup
- added
crystal_systemattribute toPointGroup - enabled
initfrom other settings than in database and from full symbol, added test - added notes in docs that axes of
PointGroupobject may differ from givenint_symbolininit/ given space group symbol infrom_space_groupas currently only one setting per point group is available - added crystallographic direction issue check for
is_subgroupofPointGroup-> aNotImplementedErroris now raised if the blickrichtungen / crystallographic directions of the crystal systems of the two groups differ
Hey @shyuep @mkhorton @janosh this is ready to be reviewed.