def test_pwx_input_file():
# defaults: "pwx.in" if `calculation_presets` is not input
pwig = PwxInputGenerator(crystal_structure=feo_struct)
assert pwig.pwx_input_file == "pwx.in"
# default otherwise: "[calculation_presets].in"
pwig = PwxInputGenerator(crystal_structure=feo_struct,
calculation_presets="vc-relax")
assert pwig.pwx_input_file == "vc-relax.in"
# or use any user-input file name
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.pwx_input_file = "test.in"
assert pwig.pwx_input_file == "test.in"
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")