def test_namelist_to_str():
pwig = PwxInputGenerator(
crystal_structure=al_fcc_struct,
calculation_presets="scf",
custom_sett_dict={"pseudo_dir": pseudo_dir},
)
control = "\n".join(al_fcc_scf_in.splitlines()[:7])
assert pwig._namelist_to_str("control") == control
electrons = "\n".join(al_fcc_scf_in.splitlines()[17:20])
assert pwig._namelist_to_str("electrons") == electrons
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
