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core

Core recipes for EMT.

NOTE: This set of minimal recipes is mainly for demonstration purposes.

relax_job 

relax_job(
    atoms: Atoms,
    relax_cell: bool = False,
    opt_params: OptParams | None = None,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> OptSchema

Carry out a geometry optimization.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • 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.

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

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

  • **calc_kwargs –

    Custom kwargs for the EMT 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.emt.EMT calculator.

Returns:

Source code in quacc/recipes/emt/core.py 
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@job
def relax_job(
    atoms: Atoms,
    relax_cell: bool = False,
    opt_params: OptParams | None = None,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> OptSchema:
    """
    Carry out a geometry optimization.

    Parameters
    ----------
    atoms
        Atoms object
    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][].
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Custom kwargs for the EMT 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.emt.EMT][] calculator.

    Returns
    -------
    OptSchema
        Dictionary of results, specified in [quacc.schemas.ase.summarize_opt_run][].
        See the type-hint for the data structure.
    """
    opt_params = opt_params or {}

    atoms.calc = EMT(**calc_kwargs)
    dyn = run_opt(atoms, relax_cell=relax_cell, copy_files=copy_files, **opt_params)

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

static_job 

static_job(
    atoms: Atoms,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> RunSchema

Carry out a static calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

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

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

  • **calc_kwargs –

    Custom kwargs for the EMT 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.emt.EMT calculator.

Returns:

Source code in quacc/recipes/emt/core.py 
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@job
def static_job(
    atoms: Atoms,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Carry out a static calculation.

    Parameters
    ----------
    atoms
        Atoms object
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Custom kwargs for the EMT 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.emt.EMT][] calculator.

    Returns
    -------
    RunSchema
        Dictionary of results, specified in [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    atoms.calc = EMT(**calc_kwargs)
    final_atoms = run_calc(atoms, copy_files=copy_files)

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