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_base.py
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_base.py
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"""Base jobs for Gaussian."""
from __future__ import annotations
from typing import TYPE_CHECKING
from ase.calculators.gaussian import Gaussian
from quacc import SETTINGS
from quacc.runners.ase import run_calc
from quacc.schemas.cclib import cclib_summarize_run
from quacc.utils.dicts import recursive_dict_merge
if TYPE_CHECKING:
from typing import Any
from ase.atoms import Atoms
from quacc.schemas._aliases.cclib import cclibSchema
from quacc.utils.files import Filenames, SourceDirectory
_LABEL = "Gaussian"
LOG_FILE = f"{_LABEL}.log"
GAUSSIAN_CMD = f"{SETTINGS.GAUSSIAN_CMD} < {_LABEL}.com > {LOG_FILE}"
def run_and_summarize(
atoms: Atoms,
calc_defaults: dict[str, Any] | None = None,
calc_swaps: dict[str, Any] | None = None,
additional_fields: dict[str, Any] | None = None,
copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
) -> cclibSchema:
"""
Base job function for carrying out Gaussian recipes.
Parameters
----------
atoms
Atoms object
calc_defaults
Default parameters for the calculator.
calc_swaps
Dictionary of custom kwargs for the Gaussian calculator. Set a value to
`quacc.Remove` to remove a pre-existing key entirely. For a list of available
keys, refer to the [ase.calculators.gaussian.Gaussian][] calculator.
additional_fields
Additional fields to supply to the summarizer.
copy_files
Files to copy (and decompress) from source to the runtime directory.
Returns
-------
cclibSchema
Dictionary of results, as specified in
[quacc.schemas.cclib.cclib_summarize_run][]
"""
calc_flags = recursive_dict_merge(calc_defaults, calc_swaps)
atoms.calc = Gaussian(command=GAUSSIAN_CMD, label=_LABEL, **calc_flags)
atoms = run_calc(atoms, geom_file=LOG_FILE, copy_files=copy_files)
return cclib_summarize_run(atoms, LOG_FILE, additional_fields=additional_fields)