Some molecular viewers cannot read the molden output files produced by pyGSM. I added an option to instead create multi-xyz files containing the relative energies as comments (which are sometimes parsed automatically).
The suggested code works, but you might want to refactor the functions in utilities.manage_xyz; I didn't want to mess too much with your other functions that write XYZ files, so I added a new one that takes the same parameters as write_molden_geoms.
Some molecular viewers cannot read the molden output files produced by pyGSM. I added an option to instead create multi-xyz files containing the relative energies as comments (which are sometimes parsed automatically).
The suggested code works, but you might want to refactor the functions in
utilities.manage_xyz
; I didn't want to mess too much with your other functions that write XYZ files, so I added a new one that takes the same parameters aswrite_molden_geoms
.