High level theory curves from PyXSCAT of common calibration molecules (SF6, Ar, Ne, etc...) should be added into the theory.patterns submodule.
Integration to PyXSCAT library should be made so that easy addition of curves can be done.
Molecular structures should also be saved with each ab initio pattern.
Should a structures submodule be made to store certain structures as well for further use... say with IAM patterns? Maybe this is a good idea as we do have a very good structure for SF6 which is the only thing that should be used. I think it was avpz or something crazy.
High level theory curves from PyXSCAT of common calibration molecules (SF6, Ar, Ne, etc...) should be added into the theory.patterns submodule.
Integration to PyXSCAT library should be made so that easy addition of curves can be done.
Molecular structures should also be saved with each ab initio pattern.
Should a structures submodule be made to store certain structures as well for further use... say with IAM patterns? Maybe this is a good idea as we do have a very good structure for SF6 which is the only thing that should be used. I think it was avpz or something crazy.