aqcat

@job
def aqcat25_static_job(
    atoms: Atoms,
    copy_files: CopyFiles | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs: Any,
) -> VaspSchema:
    """
    Carry out a static calculation with AQCat25 slab settings.

    By default, use the slab k-point sampling from the AQCat25 paper's
    fairchem implementation: max(1, round(40 / L)) in each in-plane direction,
    where L is the largest absolute Cartesian component of that cell vector
    in angstroms, and one k-point along the third cell vector (vacuum).
    Override this sampling with `kpts` or `kspacing` in `calc_kwargs`.

    For spin-polarized systems, initial magnetic moments are chosen in this
    order: explicit `magmom` list > `elemental_magmoms` overrides > AQCat25
    Table 6 defaults. `elemental_magmoms` sets the same value for every atom of
    a selected element; unlisted elements keep their AQCat25 defaults (zero
    for elements absent from Table 6). `magmom` supplies one value per atom,
    in input atom order, and replaces the entire list, even when
    `elemental_magmoms` is also supplied. Values are in Bohr magnetons.

    These recipe defaults override moments stored on the atoms or their
    calculator. Pass `magmom=None` to remove the recipe's explicit list and
    use quacc's normal handling of stored moments instead. A nonzero elemental
    override for an element present in the structure also enables spin
    polarization by default. Pass `ispin=1` to disable spin polarization.
    These are initial moments, not constraints on the final magnetization.

    Parameters
    ----------
    atoms
        Atoms object
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    additional_fields
        Additional fields to add to the results dictionary.
    **calc_kwargs
        Custom kwargs for the Vasp calculator. Set a value to
        `None` to remove a pre-existing key entirely. For a list of available
        keys, refer to [quacc.calculators.vasp.vasp.Vasp][]. All of the ASE
        Vasp calculator keyword arguments are supported.

    Returns
    -------
    VaspSchema
        Dictionary of results from [quacc.schemas.vasp.VaspSummarize.run][].
        See the type-hint for the data structure.

    Examples
    --------
    >>> aqcat25_static_job(atoms)
    >>> aqcat25_static_job(atoms, elemental_magmoms={"Fe": 3.0, "O": 0.5})
    >>> aqcat25_static_job(atoms, magmom=[2.0, -2.0, 0.0])
    >>> aqcat25_static_job(atoms, kpts=(4, 4, 1), ispin=1)
    """
    # Initial magnetic moments of the spin-polarized elements (AQCat25 paper, Table 6)
    magmoms = {
        "V": 5.0,
        "Cr": 5.0,
        "Mn": 5.0,
        "Fe": 5.0,
        "Co": 5.0,
        "Ni": 5.0,
        "Cu": 1.73,
        "Mo": 5.0,
        "Ru": 2.2,
        "W": 5.0,
        "Os": 2.2,
        "Ce": 5.0,
    }
    spin_polarized = not set(atoms.get_chemical_symbols()).isdisjoint(magmoms)
    elemental_overrides = calc_kwargs.get("elemental_magmoms") or {}
    magmoms |= elemental_overrides
    spin_polarized = spin_polarized or any(
        elemental_overrides.get(atom.symbol, 0.0) != 0.0 for atom in atoms
    )

    # Match fairchem's calculate_surface_k_points used by AQCat25.
    cell = atoms.get_cell()
    calc_defaults = {
        "kpts": (
            max(1, round(40 / np.linalg.norm(cell[0], ord=np.inf))),
            max(1, round(40 / np.linalg.norm(cell[1], ord=np.inf))),
            1,
        ),
        "ibrion": 2,
        "nsw": 0,
        "isif": 0,
        "ispin": 2 if spin_polarized else 1,
        "isym": 0,
        "algo": "normal",
        "ismear": 0,
        "sigma": 0.1,
        "ediffg": -0.03,
        "encut": 500.0,
        "prec": "accurate",
        "potim": 0.5,
        "nelm": 250,
        "lwave": False,
        "lvhar": False,
        "lcharg": False,
        "laechg": False,
        "xc": "rpbe",
        "lasph": False,
        "ediff": 1e-4,
        "symprec": 1e-10,
        "lreal": "auto",
        "pp_version": "54",
        "incar_copilot_mode": "critical",
        "use_custodian": False,
    }
    if spin_polarized:
        calc_defaults["magmom"] = [magmoms.get(atom.symbol, 0.0) for atom in atoms]

    return run_and_summarize(
        atoms,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "AQCat25 Static"} | (additional_fields or {}),
        copy_files=copy_files,
    )