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Bugfixes in symmetry and CIF files
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@seamm seamm released this 19 Nov 14:42
· 32 commits to main since this release
2023.11.19
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Learn about vigilant mode.
  • Reading CIF files could fail if the symmetry operators were given
  • The symmetry handling did not recognize hexagonal spacegroups without :H. Changed so if the hexagonal group name has neither :H or :R, the hexagonal setting is assumed.
  • When finding the spacegroup from the symmetry operators, hard-coded to the P1 case to avoid what seems like a bug in spglib.
  • Enhanced to use the full International Tables HM name for spacegroups, translating the input to that standard name.
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