def from_directory(
directory: Union[str, Path] = ".",
vasprun: Optional[Union[str, Path]] = None,
settings_file: Optional[Union[str, Path]] = None,
settings_override: Optional[Dict[str, Any]] = None,
):
if not vasprun:
vr_file = joinpath(directory, "vasprun.xml")
vr_file_gz = joinpath(directory, "vasprun.xml.gz")
if os.path.exists(vr_file):
vasprun = Vasprun(vr_file, parse_projected_eigen=True)
elif os.path.exists(vr_file_gz):
vasprun = Vasprun(vr_file_gz, parse_projected_eigen=True)
else:
msg = "No vasprun.xml found in {}".format(directory)
logger.error(msg)
raise FileNotFoundError(msg)
if not settings_file:
settings_file = joinpath(directory, "settings.yaml")
settings = load_settings(settings_file)
if settings_override:
settings.update(settings_override)
return Runner.from_vasprun(vasprun, settings)
def test_load_settings(test_dir):
settings = load_settings(test_dir / "amset_settings.yaml")
# test settings loaded correctly
assert settings["scissor"] == 3.0
assert settings["high_frequency_dielectric"].tolist() == [
[10, 0, 0],
[0, 10, 0],
[0, 0, 10],
]
# test defaults inferred correctly
assert settings["pop_frequency"] == defaults["pop_frequency"]
assert settings["dos_estep"] == defaults["dos_estep"]
def from_directory(
directory: Union[str, Path] = ".",
input_file: Optional[Union[str, Path]] = None,
settings_file: Optional[Union[str, Path]] = None,
settings_override: Optional[Dict[str, Any]] = None,
):
"""
Initialize amset Runner from a directory.
If input_file or settings_file are not specified, the code will look in the
specified directory for these files.
Args:
directory: A directory.
input_file: An input file path, can either be vasprun.xml(.gz) or a
band_structure_data.json(.gz) file containing the keys:
- "nelect" (int): The number of electrons in the system.
- "band_structure (BandStructure)": A pymatgen band structure object.
settings_file: Path to settings file.
settings_override: Settings that will be used to override the settings
in the settings file.
Returns:
A Runner instance that can be used to run amset.
"""
directory = Path(directory)
if not settings_file:
settings_file = directory / "settings.yaml"
settings = load_settings(settings_file)
if settings_override:
settings.update(settings_override)
run_type, input_file = _get_run_type(directory, input_file)
if run_type == "vasprun":
return Runner.from_vasprun(input_file, settings)
elif run_type == "band_structure":
data = loadfn(input_file)
nelect = data["nelect"]
band_structure = data["band_structure"]
return Runner(band_structure, nelect, settings)
else:
raise ValueError(f"Unrecognised run type: {run_type}")