def test_get_pseudo_names():
# do not setup potentials: no errors
pwig = PwxInputGenerator(crystal_structure=al_fcc_struct)
pseudo_names = pwig._get_pseudo_names()
assert pseudo_names == {"Al": None}
# all `pseudo_names` provided in input: return them
pwig = PwxInputGenerator(crystal_structure=al_fcc_struct)
pwig.specify_potentials = True
pwig.custom_sett_dict = {"pseudo_names": {"Al": al_pseudo}}
assert pwig._get_pseudo_names() == {"Al": al_pseudo}
# missing pseudos but non-existing `pseudo_dir`: error/no-op
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.specify_potentials = True
# 1. no `pseudo_dir`: dir not specified error
with pytest.raises(PwxInputGeneratorError, match="not specified"):
pwig._get_pseudo_names()
# 2. missing/wrong `pseudo_dir`: cannot listdir error
pwig.custom_sett_dict = {"pseudo_dir": "wrong_dir"}
with pytest.raises(PwxInputGeneratorError, match="list contents"):
pwig._get_pseudo_names()
# 3. all ok with correct `pseudo_dir`
pwig.custom_sett_dict = {"pseudo_dir": pseudo_dir}
pseudo_names = pwig._get_pseudo_names()
assert pseudo_names == {
"Fe": os.path.basename(fe_pseudo),
"O": os.path.basename(o_pseudo),
}
# failed to find some pseudos: list of missing potentials error
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.specify_potentials = True
pwig.custom_sett_dict = {"pseudo_dir": os.path.dirname(pseudo_dir)}
with pytest.raises(PwxInputGeneratorError, match="Fe, O"):
pwig._get_pseudo_names()
def test_kpoints_card():
# unknown scheme: error
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.custom_sett_dict = {"kpoints": {"scheme": "monkhorst-pack"}}
with pytest.raises(NotImplementedError):
print(pwig.kpoints_card)
# default scheme from presets
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.calculation_presets = "scf"
assert pwig.kpoints_card == "K_POINTS {automatic}\n9 9 9 0 0 0"
pwig = PwxInputGenerator(
crystal_structure=al_fcc_struct,
custom_sett_dict={"kpoints": {
"scheme": "gamma"
}},
)
assert pwig.kpoints_card == "K_POINTS {gamma}"
def test_write_pwx_input():
# no input settings: error
pwig = PwxInputGenerator(crystal_structure=feo_struct)
with pytest.raises(PwxInputGeneratorError, match="input settings"):
pwig.write_pwx_input()
# no `write_location` input: error
pwig.calculation_presets = "scf"
with pytest.raises(PwxInputGeneratorError, match="Location to write"):
pwig.write_pwx_input()
# no input filename: error
with pytest.raises(PwxInputGeneratorError, match="file to write"):
pwig.write_pwx_input(write_location="/path/to/write_location")
# all ok
import tempfile
_tmp_file = tempfile.NamedTemporaryFile(mode="w", delete=True)
filename = _tmp_file.name
write_location = os.path.dirname(filename)
pwig.specify_potentials = True
pwig.custom_sett_dict = {"pseudo_dir": pseudo_dir}
pwig.write_pwx_input(write_location=write_location, filename=filename)
with open(filename, "r") as fr:
assert fr.read() == feo_scf_in.rstrip("\n")