epsman.sym package

Submodules

• epsman.sym.convertSyms module
  • convertSymsGamessePS()
  • setePSPGlabel()
• epsman.sym.defineSyms module
  • getGamessSymmetries()
  • getePSsymmetries()

Module contents

Symmetry handling functions

• Set and manipulate ePS defined symmetry labels.

• Read and convert Gamess defined symmetry labels.

08/02/22 v1

(For inital local dev see http://jake/jupyter/user/paul/doc/tree/notebooks/epsman-dev_2022/testNotebooks/symmetry_web-parsing_epsman-dev_010222.ipynb)

Todo:

• General symmetry handling & spherical harmonics, probably with libmsym.