epsman.sym.defineSyms module

Functions for defining symmetry lists for various contexts.

08/02/22 v1 Implements ePS & Gamess symmetries.

epsman.sym.defineSyms.getGamessSymmetries()[source]

Return Gamess point group list, currently hard-coded from the manual, see https://www.spec.org/hpc96/docs/RelatedPublications/gamess/input.html

```

GROUP is the Schoenflies symbol of the symmetry group, you may choose from

C1, CS, CI, CN, S2N, CNH, CNV, DN, DNH, DND, T, TH, TD, O, OH.

NAXIS is the order of the highest rotation axis, and must be given when the name of the group contains an N. For example, “CNV 2” is C2v.

For linear molecules, choose either CNV or DNH, and enter NAXIS as 4.

```

epsman.sym.defineSyms.getePSsymmetries(url='https://epolyscat.droppages.com/SymmetryLabels', localCopy='ePS_manual_SymmetryLabels_Feb2022.html')[source]

Pull symmetries from the ePS manual and set to local data structure.

TODO: may want to store this locally and just update from web periodically (generally won’t change).

14/02/22: failing today with ConnectionResetError: [Errno 104] Connection reset by peer Good argument for keeping a local copy!

TODO: fix file path, should use inspect? This currently only works if the full path is set explicitly.