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_get_atomic_species_card():
# specify_potentials = False, no pseudo_dir: no error
pwig = PwxInputGenerator(crystal_structure=feo_struct)
pwig.specify_potentials = False
ref_line = "O 15.99940000 None"
ac = pwig.atomic_species_card
assert ac.splitlines()[-1] == ref_line
# specify_potentials = True, no pseudo_dir: error
pwig.specify_potentials = True
with pytest.raises(PwxInputGeneratorError):
pwig.atomic_species_card
# normal functionality
pwig.custom_sett_dict.update({"pseudo_dir": pseudo_dir})
ref_line = "O 15.99940000 {}".format(os.path.basename(o_pseudo))
ac = pwig.atomic_species_card
assert ac.splitlines()[-1] == ref_line
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_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_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")