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")
