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_base

Base jobs for ORCA.

GEOM_FILE module-attribute 

GEOM_FILE = f'{_LABEL}.xyz'

prep_calculator 

prep_calculator(
    charge: int = 0,
    spin_multiplicity: int = 1,
    default_inputs: list[str] | None = None,
    default_blocks: list[str] | None = None,
    input_swaps: list[str] | None = None,
    block_swaps: list[str] | None = None,
    **calc_kwargs
) -> ORCA

Prepare the ORCA calculator.

Parameters:

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • default_inputs (list[str] | None, default: None ) –

    Default input parameters.

  • default_blocks (list[str] | None, default: None ) –

    Default block input parameters.

  • input_swaps (list[str] | None, default: None ) –

    List of orcasimpleinput swaps for the calculator. To remove entries from the defaults, put a # in front of the name.

  • block_swaps (list[str] | None, default: None ) –

    List of orcablock swaps for the calculator. To remove entries from the defaults, put a # in front of the name.

  • **calc_kwargs –

    Any other keyword arguments to pass to the ORCA calculator.

Returns:

  • ORCA –

    The ORCA calculator

Source code in quacc/recipes/orca/_base.py 
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def prep_calculator(
    charge: int = 0,
    spin_multiplicity: int = 1,
    default_inputs: list[str] | None = None,
    default_blocks: list[str] | None = None,
    input_swaps: list[str] | None = None,
    block_swaps: list[str] | None = None,
    **calc_kwargs,
) -> ORCA:
    """
    Prepare the ORCA calculator.

    Parameters
    ----------
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    default_inputs
        Default input parameters.
    default_blocks
        Default block input parameters.
    input_swaps
        List of orcasimpleinput swaps for the calculator. To remove entries
        from the defaults, put a `#` in front of the name.
    block_swaps
        List of orcablock swaps for the calculator. To remove entries
        from the defaults, put a `#` in front of the name.
    **calc_kwargs
        Any other keyword arguments to pass to the `ORCA` calculator.

    Returns
    -------
    ORCA
        The ORCA calculator
    """
    inputs = merge_list_params(default_inputs, input_swaps)
    blocks = merge_list_params(default_blocks, block_swaps)
    if "xyzfile" not in inputs:
        inputs.append("xyzfile")
    orcasimpleinput = " ".join(inputs)
    orcablocks = "\n".join(blocks)
    settings = get_settings()

    return ORCA(
        profile=OrcaProfile(command=settings.ORCA_CMD),
        charge=charge,
        mult=spin_multiplicity,
        orcasimpleinput=orcasimpleinput,
        orcablocks=orcablocks,
        **calc_kwargs,
    )

run_and_summarize 

run_and_summarize(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    default_inputs: list[str] | None = None,
    default_blocks: list[str] | None = None,
    input_swaps: list[str] | None = None,
    block_swaps: list[str] | None = None,
    additional_fields: dict[str, Any] | None = None,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> RunSchema

Base job function for ORCA recipes.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • default_inputs (list[str] | None, default: None ) –

    Default input parameters.

  • default_blocks (list[str] | None, default: None ) –

    Default block input parameters.

  • input_swaps (list[str] | None, default: None ) –

    List of orcasimpleinput swaps for the calculator. To remove entries from the defaults, put a # in front of the name.

  • block_swaps (list[str] | None, default: None ) –

    List of orcablock swaps for the calculator. To remove entries from the defaults, put a # in front of the name.

  • 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.

  • **calc_kwargs –

    Any other keyword arguments to pass to the ORCA calculator.

Returns:

Source code in quacc/recipes/orca/_base.py 
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def run_and_summarize(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    default_inputs: list[str] | None = None,
    default_blocks: list[str] | None = None,
    input_swaps: list[str] | None = None,
    block_swaps: list[str] | None = None,
    additional_fields: dict[str, Any] | None = None,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Base job function for ORCA recipes.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    default_inputs
        Default input parameters.
    default_blocks
        Default block input parameters.
    input_swaps
        List of orcasimpleinput swaps for the calculator. To remove entries
        from the defaults, put a `#` in front of the name.
    block_swaps
        List of orcablock swaps for the calculator. To remove entries
        from the defaults, put a `#` in front of the name.
    additional_fields
        Any additional fields to supply to the summarizer.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Any other keyword arguments to pass to the `ORCA` calculator.

    Returns
    -------
    RunSchema
        Dictionary of results
    """
    calc = prep_calculator(
        charge=charge,
        spin_multiplicity=spin_multiplicity,
        default_inputs=default_inputs,
        default_blocks=default_blocks,
        input_swaps=input_swaps,
        block_swaps=block_swaps,
        **calc_kwargs,
    )

    final_atoms = Runner(atoms, calc, copy_files=copy_files).run_calc(
        geom_file=GEOM_FILE
    )

    return Summarize(
        charge_and_multiplicity=(charge, spin_multiplicity),
        additional_fields=additional_fields,
    ).run(final_atoms, atoms)

run_and_summarize_opt 

run_and_summarize_opt(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    default_inputs: list[str] | None = None,
    default_blocks: list[str] | None = None,
    input_swaps: list[str] | None = None,
    block_swaps: list[str] | None = None,
    opt_defaults: dict[str, Any] | None = None,
    opt_params: OptParams | None = None,
    additional_fields: dict[str, Any] | None = None,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> OptSchema

Base job function for ORCA recipes with ASE optimizer.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • default_inputs (list[str] | None, default: None ) –

    Default input parameters.

  • default_blocks (list[str] | None, default: None ) –

    Default block input parameters.

  • input_swaps (list[str] | None, default: None ) –

    List of orcasimpleinput swaps for the calculator. To remove entries from the defaults, put a # in front of the name.

  • block_swaps (list[str] | None, default: None ) –

    List of orcablock swaps for the calculator. To remove entries from the defaults, put a # in front of the name.

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

    Default arguments for the ASE optimizer.

  • opt_params (OptParams | None, default: None ) –

    Dictionary of custom kwargs for quacc.runners.ase.Runner.run_opt

  • 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.

  • **calc_kwargs –

    Any other keyword arguments to pass to the ORCA calculator.

Returns:

Source code in quacc/recipes/orca/_base.py 
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def run_and_summarize_opt(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    default_inputs: list[str] | None = None,
    default_blocks: list[str] | None = None,
    input_swaps: list[str] | None = None,
    block_swaps: list[str] | None = None,
    opt_defaults: dict[str, Any] | None = None,
    opt_params: OptParams | None = None,
    additional_fields: dict[str, Any] | None = None,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> OptSchema:
    """
    Base job function for ORCA recipes with ASE optimizer.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    default_inputs
        Default input parameters.
    default_blocks
        Default block input parameters.
    input_swaps
        List of orcasimpleinput swaps for the calculator. To remove entries
        from the defaults, put a `#` in front of the name.
    block_swaps
        List of orcablock swaps for the calculator. To remove entries
        from the defaults, put a `#` in front of the name.
    opt_defaults
        Default arguments for the ASE optimizer.
    opt_params
        Dictionary of custom kwargs for [quacc.runners.ase.Runner.run_opt][]
    additional_fields
        Any additional fields to supply to the summarizer.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Any other keyword arguments to pass to the `ORCA` calculator.

    Returns
    -------
    OptSchema
        Dictionary of results
    """
    calc = prep_calculator(
        charge=charge,
        spin_multiplicity=spin_multiplicity,
        default_inputs=default_inputs,
        default_blocks=default_blocks,
        input_swaps=input_swaps,
        block_swaps=block_swaps,
        **calc_kwargs,
    )

    opt_flags = recursive_dict_merge(opt_defaults, opt_params)
    dyn = Runner(atoms, calc, copy_files=copy_files).run_opt(**opt_flags)
    return Summarize(
        charge_and_multiplicity=(charge, spin_multiplicity),
        additional_fields=additional_fields,
    ).opt(dyn)