is_subgroup() modifications in SpaceGroup and PointGroup
#3941
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…rning of SymmetryGroup.
…oup subgroup relationship would be possible (fr. crystal system), but cannot be checked currently due to crystallographic direction issue.
kaueltzen
changed the title
is_subgroup() modifications in SpaceGroup and PointGroupis_subgroup() modifications in SpaceGroup and PointGroup
… added missing setting differences (trigonal groups), re-enabled SpaceGroup.is_subgroup shortcut with constraint of non-klassengleiche group subgroup relationship
…ntroduced by myself in materialsproject#3859
| @@ -88,7 +109,10 @@ def is_supergroup(self, subgroup: SymmetryGroup) -> bool: | |||
| Returns: | |||
| bool: True if this group is a supergroup of the supplied group. | |||
| """ | |||
| warnings.warn("This is not fully functional. Only trivial subsets are tested right now. ") | |||
| warnings.warn( | |||
| "This is not fully functional. Only trivial subsets are tested right now. " | |||
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typo: Only trivial (subsets->supergroup)...
maybe extract these duplicate messages into a trivial_group_warning format string with a which_set parameter that you fill with subgroup/supergroup in def is_(sub|super)group
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Hi, I'm not sure what you mean @janosh . A function like this?
def trivial_group_warning(subgroup: str, supergroup: str) -> str:
return (
f"This is not fully functional. Only trivial subsets are tested right now."
f"This will not work if the crystallographic directions of subgroup "
f"{subgroup} and supergroup {supergroup} are different."
)
that is called in is_(sub|super)group?
warnings.warn(trivial_group_warning(subgroup=self.symbol, supergroup=supergroup.symbol))
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Hey @janosh can you maybe elaborate on your comment from Aug 2? Thanks!
| @@ -75,6 +77,11 @@ def remove_identity_from_full_hermann_mauguin(symbol: str) -> str: | |||
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| SYMM_DATA["space_group_encoding"] = new_symm_data | |||
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| for sg_symbol in SYMM_DATA["space_group_encoding"]: | |||
| SYMM_DATA["space_group_encoding"][sg_symbol]["point_group"] = PointGroup.from_space_group( | |||
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Hi, I would like to have some more opinions on this: With the current changes, all "point_group" entries in symm_data.json and symm_ops.json are possible symbols of PointGroup. This means that the setting of a SpaceGroup object and its point_group attribute may be different, for example, "P-4m2" and "-42m" (as there is no "-4m2" setting of this point group in symm_data.json currently.
Therefore, SpaceGroup objects of the same point group always have the same point_group attribute.
Also, this enables quick comparisons like https://github.com/kaueltzen/pymatgen/blob/e1ec53387a22012936afbf693fcd623a405db690/src/pymatgen/symmetry/groups.py#L584 but of course one could also agree on a "non-standard" point_group attribute in agreement with the space group setting and adapt respective code snippets
if len(supergroup.symmetry_ops) < len(self.symmetry_ops) and PointGroup(supergroup.point_group).symbol != PointGroup(self.point_group).symbol:
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is this still waiting on external input? looks like this PR went stale so maybe need to ping someone?
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Signed-off-by: Katharina Ueltzen <94910364+kaueltzen@users.noreply.github.com>
Summary
Resolves #3937 .
SpaceGroup
pymatgen/src/pymatgen/symmetry/groups.py
Line 528 in 0234182
assert SpaceGroup("Fm-3m").is_subgroup(SpaceGroup("Pm-3m"))pass, added testpoint_groupentries ofsymm_data.jsonto be possiblesymbolattributes ofPointGroup(also see comment below)PointGroup
crystal_systemattribute toPointGroupinitfrom other settings than in database and from full symbol, added testPointGroupobject may differ from givenint_symbolininit/ given space group symbol infrom_space_groupas currently only one setting per point group is availableis_subgroupofPointGroup-> aNotImplementedErroris now raised if the blickrichtungen / crystallographic directions of the crystal systems of the two groups differ