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_base

Base jobs for DFTB+

GEOM_FILE module-attribute 

GEOM_FILE = 'geo_end.gen'

LOG_FILE module-attribute 

LOG_FILE = 'dftb.out'

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 DFTB+ recipes.

Parameters:

  • atoms (Atoms) –

    Atoms object

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

    The default calculator parameters to use.

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

    Dictionary of custom kwargs for the calculator that would override the calculator defaults. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the ase.calculators.dftb.Dftb calculator.

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

    Any 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/dftb/_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 DFTB+ recipes.

    Parameters
    ----------
    atoms
        Atoms object
    calc_defaults
        The default calculator parameters to use.
    calc_swaps
        Dictionary of custom kwargs for the calculator that would override the
        calculator defaults. Set a value to `quacc.Remove` to remove a pre-existing key
        entirely. For a list of available keys, refer to the
        [ase.calculators.dftb.Dftb][] calculator.
    additional_fields
        Any 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, specified in [quacc.schemas.ase.summarize_run][]
    """
    calc_flags = recursive_dict_merge(calc_defaults, calc_swaps)

    atoms.calc = Dftb(**calc_flags)
    final_atoms = run_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)

    return summarize_run(final_atoms, atoms, additional_fields=additional_fields)