Most of the methods using mctc-lib support periodic calculation of some sort. Yet, there is no compatibility for the cif format, which is very commonly used e.g. in crystal structure databases. Currently only the VASP and pymatgen readers natively support periodic systems.
I would propose to add this format to the list. I will do the implementation myself and create a pull request.
Most of the methods using mctc-lib support periodic calculation of some sort. Yet, there is no compatibility for the cif format, which is very commonly used e.g. in crystal structure databases. Currently only the VASP and pymatgen readers natively support periodic systems.
I would propose to add this format to the list. I will do the implementation myself and create a pull request.