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SpaceGroup changes
Summary
Fixes #3845 , #3861 and #3862 .
Includes the following changes in the symmetry module:
- The SpaceGroup symbol attribute now refers to its Hermann-Mauguin symbol with underscore notation of screw axes.
- The setting of the 7 rhombohedral space group types is now stored in an additional hexagonal bool attribute which can be set explicitly or by appending the setting to the
int_symbolstring parameter with the setting appended as before. The latter overrides the former for backwards compatibility. - The
SpaceGroup point_groupattribute now always refers to the point group in Hermann Mauguin notation. - A class method
from_space_groupwas added toPointGroupwhich initializes the 32 crystal classes from a SpaceGroup string in Hermann-Mauguin notation. - Changes of the space group databases
symm_data.jsonandsymm_ops.jsonwere made which are documented in dev_scripts/update_spacegroup_data.py . - If the full symbol is not available (for non-standard settings), a warning is now issued.
- Tests for the abovementioned points were added
- Notes on how to convert the old to the new symbol were added to docs/compatibility.md