ASE Interface

mlcalcdriver.interfaces.ase_interface.posinp_to_ase_atoms(posinp)[source]: Converts a Posinp instance to an ase.Atoms instance.

mlcalcdriver.interfaces.ase_atoms_to_pos_dict(atoms)[source]: Converts an ase.Atoms instance to a dict that can be used to create a Posinp instance.