def test_validate_settings(settings, expected):
if not isinstance(expected, dict):
# ensure errors are thrown correctly
with expected:
validate_settings(settings)
else:
settings = validate_settings(settings)
for name, expected_value in expected.items():
value = settings[name]
assert isinstance(settings[name], type(expected_value))
if isinstance(value, np.ndarray):
expected_value = expected_value.tolist()
value = value.tolist()
assert expected_value == value
def __init__(
self,
band_structure: BandStructure,
num_electrons: int,
settings: Dict[str, Any],
):
self._band_structure = band_structure
self._num_electrons = num_electrons
# set materials and performance parameters
# if the user doesn't specify a value then use the default
self.settings = validate_settings(settings)
def load_settings(filename: str) -> Dict[str, Any]:
"""Load amset configuration settings from a yaml file.
If the settings file does not contain a required parameter, the default
value will be added to the configuration.
An example file is given in *amset/examples/example_settings.yaml*.
Args:
filename: Path to settings file.
Returns:
The settings, with any missing values set according to the amset defaults.
"""
logger.info(f"Loading settings from: {filename}")
settings = loadfn(filename)
return validate_settings(settings)
def from_vasprun(vasprun: Union[str, Path, Vasprun],
settings: Dict[str, Any]) -> "AmsetRunner":
"""Initialise an AmsetRunner from a Vasprun.
The nelect and soc options will be determined from the Vasprun
automatically.
Args:
vasprun: Path to a vasprun or a Vasprun pymatgen object.
settings: AMSET settings.
Returns:
An :obj:`AmsetRunner` instance.
"""
if not isinstance(vasprun, Vasprun):
vasprun = Vasprun(vasprun, parse_projected_eigen=True)
band_structure = vasprun.get_band_structure()
nelect = vasprun.parameters["NELECT"]
settings["soc"] = vasprun.parameters["LSORBIT"]
settings = validate_settings(settings)
return AmsetRunner(band_structure, nelect, settings)
