def generate_pwx_input_files(args): """Write input files for the input crystal structure.""" pwig = PwxInputGenerator( crystal_structure=args.crystal_structure, calculation_presets=args.calculation_presets, custom_sett_file=args.custom_settings_file, custom_sett_dict=args.custom_settings_dict, specify_potentials=args.specify_potentials, write_location=args.write_location, pwx_input_file=args.pwx_input_file, ) pwig.write_input_files()
def test_write_input_files(): import tempfile _tmp_file = tempfile.NamedTemporaryFile(mode="w", delete=True) filename = _tmp_file.name write_location = os.path.dirname(filename) pwig = PwxInputGenerator(crystal_structure=feo_struct) pwig.calculation_presets = "scf" pwig.specify_potentials = True pwig.custom_sett_dict["pseudo_dir"] = pseudo_dir pwig.write_location = write_location pwig.pwx_input_file = filename pwig.write_input_files() with open(filename, "r") as fr: assert fr.read() == feo_scf_in.rstrip("\n")