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slabs

Common slab workflows.

bulk_to_slabs_subflow 

bulk_to_slabs_subflow(
    atoms: Atoms,
    relax_job: Job,
    static_job: Job | None = None,
    make_slabs_kwargs: dict[str, Any] | None = None,
) -> list[dict]

Workflow consisting of:

  1. Slab generation

  2. Slab relaxations

  3. Slab statics (optional)

Parameters:

Returns:

Source code in quacc/recipes/common/slabs.py 
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@subflow
def bulk_to_slabs_subflow(
    atoms: Atoms,
    relax_job: Job,
    static_job: Job | None = None,
    make_slabs_kwargs: dict[str, Any] | None = None,
) -> list[dict]:
    """
    Workflow consisting of:

    1. Slab generation

    2. Slab relaxations

    3. Slab statics (optional)

    Parameters
    ----------
    atoms
        Atoms object
    relax_job
        The relaxation function.
    static_job
        The static function.
    make_slabs_kwargs
        Additional keyword arguments to pass to
        [quacc.atoms.slabs.make_slabs_from_bulk][]

    Returns
    -------
    list[dict]
        List of schemas.
    """
    make_slabs_kwargs = make_slabs_kwargs or {}

    slabs = make_slabs_from_bulk(atoms, **make_slabs_kwargs)

    results = []
    for slab in slabs:
        result = relax_job(slab)

        if static_job is not None:
            result = static_job(result["atoms"])

        results.append(result)

    return results

slab_to_ads_subflow 

slab_to_ads_subflow(
    atoms: Atoms,
    adsorbate: Atoms,
    relax_job: Job,
    static_job: Job | None,
    make_ads_kwargs: dict[str, Any] | None = None,
) -> list[dict]

Workflow consisting of:

  1. Slab-adsorbate generation

  2. Slab-adsorbate relaxations

  3. Slab-adsorbate statics (optional)

Parameters:

  • atoms (Atoms) –

    Atoms object for the slab structure.

  • adsorbate (Atoms) –

    Atoms object for the adsorbate.

  • relax_job (Job) –

    The slab releaxation job.

  • static_job (Job | None) –

    The slab static job.

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

    Additional keyword arguments to pass to quacc.atoms.slabs.make_adsorbate_structures

Returns:

Source code in quacc/recipes/common/slabs.py 
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@subflow
def slab_to_ads_subflow(
    atoms: Atoms,
    adsorbate: Atoms,
    relax_job: Job,
    static_job: Job | None,
    make_ads_kwargs: dict[str, Any] | None = None,
) -> list[dict]:
    """
    Workflow consisting of:

    1. Slab-adsorbate generation

    2. Slab-adsorbate relaxations

    3. Slab-adsorbate statics (optional)

    Parameters
    ----------
    atoms
        Atoms object for the slab structure.
    adsorbate
        Atoms object for the adsorbate.
    relax_job
        The slab releaxation job.
    static_job
        The slab static job.
    make_ads_kwargs
        Additional keyword arguments to pass to
        [quacc.atoms.slabs.make_adsorbate_structures][]

    Returns
    -------
    list[dict]
        List of schemas.
    """
    make_ads_kwargs = make_ads_kwargs or {}

    slabs = make_adsorbate_structures(atoms, adsorbate, **make_ads_kwargs)

    results = []
    for slab in slabs:
        result = relax_job(slab)

        if static_job is not None:
            result = static_job(result["atoms"])

        results.append(result)

    return results