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_base

Base jobs for Gaussian.

LOG_FILE module-attribute 

LOG_FILE = f'{_LABEL}.log'

run_and_summarize 

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,
) -> RunSchema

Base job function for carrying out Gaussian recipes.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • calc_defaults (dict[str, Any] | None, default: None ) –

    Default parameters for the calculator.

  • calc_swaps (dict[str, Any] | None, default: None ) –

    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 (dict[str, Any] | None, default: None ) –

    Additional fields to supply to the summarizer.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

Returns:

Source code in quacc/recipes/gaussian/_base.py 
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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,
) -> RunSchema:
    """
    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
    -------
    RunSchema
        Dictionary of results
    """
    settings = get_settings()
    gaussian_cmd = f"{settings.GAUSSIAN_CMD} < {_LABEL}.com > {LOG_FILE}"
    calc_flags = recursive_dict_merge(calc_defaults, calc_swaps)

    calc = Gaussian(command=gaussian_cmd, label=_LABEL, **calc_flags)
    final_atoms = Runner(atoms, calc, copy_files=copy_files).run_calc(
        geom_file=LOG_FILE
    )

    return Summarize(additional_fields=additional_fields).run(final_atoms, atoms)