Open googhgoo opened 2 years ago
That sounds super useful!
I'd suggest adding lines to pmutt.statmech.rot.RigidRotor
along the lines of:
if symmetrynumber == 'pymatgen':
symmetrynumber = get_symmetry_number_from_pymatgen(atoms)
Then add the required version of pymatgen to setup.py.
Then you can submit a pull request to the development branch and we can iterate from there.
With the atomic structure of the molecule, we can automatically calculate the symmetry number, which is currently not automated. I'm automatically calculating it using pymatgen and a look up table. It could be a great addition to pMutt to add this functionality. A note is that calculating symmetry is not a trivial task, so it would save a significant time to just use pymatgen function (thus we need to consider adding another dependency). If anybody can give me some direction, I can implement the code.