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_base

Base jobs for Psi4.

run_and_summarize 

run_and_summarize(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    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 function to carry out Psi4 recipes.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

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

    The default calculator parameters.

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

    Custom kwargs for the Psi4 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.psi4.Psi4 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/psi4/_base.py 
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def run_and_summarize(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    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 function to carry out Psi4 recipes.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    calc_defaults
        The default calculator parameters.
    calc_swaps
        Custom kwargs for the Psi4 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.psi4.Psi4][] 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 from [quacc.schemas.ase.summarize_run][]
    """
    calc_flags = recursive_dict_merge(calc_defaults, calc_swaps)

    atoms.calc = Psi4(**calc_flags)
    final_atoms = run_calc(atoms, copy_files=copy_files)

    return summarize_run(
        final_atoms,
        atoms,
        charge_and_multiplicity=(charge, spin_multiplicity),
        additional_fields=additional_fields,
    )