def test_scf_base_calculation_settings():
pwig = PwxInputGenerator(crystal_structure=al_fcc_struct)
pwig.calculation_presets = "scf"
cs = pwig.calculation_settings
assert cs["calculation"] == "scf"
assert cs["namelists"] == ["control", "system", "electrons"]
assert cs["kpoints"]["scheme"] == "automatic"
assert cs["kpoints"]["shift"] == [0, 0, 0]
assert cs["pseudo_dir"] == os.path.join("~", "pseudos", "qe", "default")
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")
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_control_namelist_to_str():
# control namelist without pseudo, settings: error
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.specify_potentials = True
with pytest.raises(PwxInputGeneratorError):
pwig._namelist_to_str("control")
# specify_potentials = False: no error
pwig.specify_potentials = False
nl = pwig._namelist_to_str("control")
assert nl == "&CONTROL\n/"
# with no pseudo, with settings
pwig.custom_sett_dict.update({"calculation": "scf"})
nl = pwig._namelist_to_str("control")
assert nl == '&CONTROL\n calculation = "scf"\n/'
# specify_potentials = True: throw error
pwig.specify_potentials = True
with pytest.raises(PwxInputGeneratorError):
pwig._namelist_to_str("control")
# normal functionality
pwig.custom_sett_dict.update({"pseudo_dir": pseudo_dir})
pwig.calculation_presets = "scf"
control = "\n".join(feo_scf_in.splitlines()[:7])
assert pwig._namelist_to_str("control") == control
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")
def test_relax_base_calculation_settings():
pwig = PwxInputGenerator(crystal_structure=al_fcc_struct)
pwig.calculation_presets = "relax"
cs = pwig.calculation_settings
assert cs["calculation"] == "relax"
assert cs["namelists"] == ["control", "system", "electrons", "ions"]