ai2_kit.domain.dpff module

ai2_kit.domain.dpff.build_sel_type_assertion(sel_type, model_path: str, py_cmd='python')

ai2_kit.domain.dpff.dump_dplr_lammps_data(fp, atoms: Atoms, type_map: List[str], sel_type: List[int], sys_charge_map: List[float], model_charge_map: List[float])

ai2_kit.domain.dpff.get_sel_type(model_path) → List[int]

ai2_kit.domain.dpff.set_dplr_ext_from_cp2k_output(dp_sys: LabeledSystem, cp2k_output: str, wannier_file: str, type_map: List[str], sys_charge_map: List[int], model_charge_map: List[int], ewald_h: float, ewald_beta: float, ext_efield, sel_type: List[int])