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core

Core recipes for the tblite code.

freq_job 

freq_job(
    atoms: Atoms,
    method: Literal[
        "GFN1-xTB", "GFN2-xTB", "IPEA1-xTB"
    ] = "GFN2-xTB",
    energy: float = 0.0,
    temperature: float = 298.15,
    pressure: float = 1.0,
    vib_kwargs: VibKwargs | None = None,
    **calc_kwargs
) -> VibThermoSchema

Run a frequency job and calculate thermochemistry.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['GFN1-xTB', 'GFN2-xTB', 'IPEA1-xTB'], default: 'GFN2-xTB' ) –

    xTB method to use

  • energy (float, default: 0.0 ) –

    Potential energy in eV. If 0, then the output is just the correction.

  • temperature (float, default: 298.15 ) –

    Temperature in Kelvins.

  • pressure (float, default: 1.0 ) –

    Pressure in bar.

  • vib_kwargs (VibKwargs | None, default: None ) –

    Dictionary of kwargs for quacc.runners.ase.run_vib.

  • **calc_kwargs –

    Custom kwargs for the tblite calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the tblite.ase.TBLite calculator.

Returns:

Source code in quacc/recipes/tblite/core.py 
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@job
@requires(TBLite, "tblite must be installed. Refer to the quacc documentation.")
def freq_job(
    atoms: Atoms,
    method: Literal["GFN1-xTB", "GFN2-xTB", "IPEA1-xTB"] = "GFN2-xTB",
    energy: float = 0.0,
    temperature: float = 298.15,
    pressure: float = 1.0,
    vib_kwargs: VibKwargs | None = None,
    **calc_kwargs,
) -> VibThermoSchema:
    """
    Run a frequency job and calculate thermochemistry.

    Parameters
    ----------
    atoms
        Atoms object
    method
        xTB method to use
    energy
        Potential energy in eV. If 0, then the output is just the correction.
    temperature
        Temperature in Kelvins.
    pressure
        Pressure in bar.
    vib_kwargs
        Dictionary of kwargs for [quacc.runners.ase.run_vib][].
    **calc_kwargs
        Custom kwargs for the tblite calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the `tblite.ase.TBLite` calculator.

    Returns
    -------
    VibThermoSchema
        Dictionary of results from [quacc.schemas.ase.summarize_vib_and_thermo][].
        See the type-hint for the data structure.
    """
    vib_kwargs = vib_kwargs or {}

    calc_defaults = {"method": method}
    calc_flags = recursive_dict_merge(calc_defaults, calc_kwargs)
    atoms.calc = TBLite(**calc_flags)

    vibrations = run_vib(atoms, vib_kwargs=vib_kwargs)
    igt = run_ideal_gas(atoms, vibrations.get_frequencies(), energy=energy)

    return summarize_vib_and_thermo(
        vibrations,
        igt,
        temperature=temperature,
        pressure=pressure,
        additional_fields={"name": "TBLite Frequency and Thermo"},
    )

relax_job 

relax_job(
    atoms: Atoms,
    method: Literal[
        "GFN1-xTB", "GFN2-xTB", "IPEA1-xTB"
    ] = "GFN2-xTB",
    relax_cell: bool = False,
    opt_params: OptParams | None = None,
    **calc_kwargs
) -> OptSchema

Relax a structure.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['GFN1-xTB', 'GFN2-xTB', 'IPEA1-xTB'], default: 'GFN2-xTB' ) –

    xTB method to use

  • relax_cell (bool, default: False ) –

    Whether to relax the cell.

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

    Dictionary of custom kwargs for the optimization process. For a list of available keys, refer to quacc.runners.ase.run_opt.

  • **calc_kwargs –

    Custom kwargs for the tblite calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the tblite.ase.TBLite calculator.

Returns:

Source code in quacc/recipes/tblite/core.py 
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@job
@requires(TBLite, "tblite must be installed. Refer to the quacc documentation.")
def relax_job(
    atoms: Atoms,
    method: Literal["GFN1-xTB", "GFN2-xTB", "IPEA1-xTB"] = "GFN2-xTB",
    relax_cell: bool = False,
    opt_params: OptParams | None = None,
    **calc_kwargs,
) -> OptSchema:
    """
    Relax a structure.

    Parameters
    ----------
    atoms
        Atoms object
    method
        xTB method to use
    relax_cell
        Whether to relax the cell.
    opt_params
        Dictionary of custom kwargs for the optimization process. For a list
        of available keys, refer to [quacc.runners.ase.run_opt][].
    **calc_kwargs
        Custom kwargs for the tblite calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the `tblite.ase.TBLite` calculator.

    Returns
    -------
    OptSchema
        Dictionary of results from [quacc.schemas.ase.summarize_opt_run][].
        See the type-hint for the data structure.
    """
    opt_params = opt_params or {}
    calc_defaults = {"method": method}
    calc_flags = recursive_dict_merge(calc_defaults, calc_kwargs)
    atoms.calc = TBLite(**calc_flags)
    dyn = run_opt(atoms, relax_cell=relax_cell, **opt_params)

    return summarize_opt_run(dyn, additional_fields={"name": "TBLite Relax"})

static_job 

static_job(
    atoms: Atoms,
    method: Literal[
        "GFN1-xTB", "GFN2-xTB", "IPEA1-xTB"
    ] = "GFN2-xTB",
    **calc_kwargs
) -> RunSchema

Carry out a single-point calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['GFN1-xTB', 'GFN2-xTB', 'IPEA1-xTB'], default: 'GFN2-xTB' ) –

    xTB method to use

  • **calc_kwargs –

    Custom kwargs for the TBLite calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the tblite.ase.TBLite calculator

Returns:

Source code in quacc/recipes/tblite/core.py 
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@job
@requires(TBLite, "tblite must be installed. Refer to the quacc documentation.")
def static_job(
    atoms: Atoms,
    method: Literal["GFN1-xTB", "GFN2-xTB", "IPEA1-xTB"] = "GFN2-xTB",
    **calc_kwargs,
) -> RunSchema:
    """
    Carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    method
        xTB method to use
    **calc_kwargs
        Custom kwargs for the TBLite calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the `tblite.ase.TBLite` calculator

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    calc_defaults = {"method": method}
    calc_flags = recursive_dict_merge(calc_defaults, calc_kwargs)
    atoms.calc = TBLite(**calc_flags)

    final_atoms = run_calc(atoms)
    return summarize_run(
        final_atoms, atoms, additional_fields={"name": "TBLite Static"}
    )