Published November 19, 2023
| Version 2023.11.19
Software
Open
molssi-seamm/molsystem: Bugfixes in symmetry and CIF files
- 1. Molecular Sciences Software Institute
- 2. The Molecular Sciences Software Institute (@MolSSI)
- 3. University of Notre Dame
Description
- 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.
Files
molssi-seamm/molsystem-2023.11.19.zip
Files
(662.7 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:b1d62c06c691c9c28fc895ad019d16b2
|
662.7 kB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/molssi-seamm/molsystem/tree/2023.11.19 (URL)