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phonons

Summarizer for phonopy.

summarize_phonopy 

summarize_phonopy(
    phonon: Phonopy,
    input_atoms: Atoms,
    directory: str | Path,
    parameters: dict[str, Any] | None = None,
    additional_fields: dict[str, Any] | None = None,
    store: Store | None = _DEFAULT_SETTING,
) -> PhononSchema

Summarize a Phonopy object.

Parameters:

  • phonon (Phonopy) –

    Phonopy object

  • input_atoms (Atoms) –

    Input atoms object

  • directory (str | Path) –

    Directory where the results are stored.

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

    Calculator parameters used to generate the phonon object.

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

    Additional fields to add to the document.

  • store (Store | None, default: _DEFAULT_SETTING ) –

    Whether to store the document in the database.

Returns:

Source code in quacc/schemas/phonons.py 
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@requires(phonopy, "This schema relies on phonopy")
def summarize_phonopy(
    phonon: Phonopy,
    input_atoms: Atoms,
    directory: str | Path,
    parameters: dict[str, Any] | None = None,
    additional_fields: dict[str, Any] | None = None,
    store: Store | None = _DEFAULT_SETTING,
) -> PhononSchema:
    """
    Summarize a Phonopy object.

    Parameters
    ----------
    phonon
        Phonopy object
    input_atoms
        Input atoms object
    directory
        Directory where the results are stored.
    parameters
        Calculator parameters used to generate the phonon object.
    additional_fields
        Additional fields to add to the document.
    store
        Whether to store the document in the database.

    Returns
    -------
    PhononSchema
        The PhononSchema.
    """
    additional_fields = additional_fields or {}
    store = SETTINGS.STORE if store == _DEFAULT_SETTING else store

    uri = get_uri(directory)
    directory = ":".join(uri.split(":")[1:])

    inputs = {
        "parameters": parameters,
        "nid": uri.split(":")[0],
        "dir_name": directory,
        "phonopy_metadata": {"version": phonon.version},
        "quacc_version": __version__,
    }

    results = {
        "results": {
            "thermal_properties": phonon.get_thermal_properties_dict(),
            "mesh_properties": phonon.get_mesh_dict(),
            "total_dos": phonon.get_total_dos_dict(),
            "force_constants": phonon.force_constants,
        }
    }

    atoms_metadata = atoms_to_metadata(input_atoms)
    unsorted_task_doc = atoms_metadata | inputs | results | additional_fields
    return finalize_dict(
        unsorted_task_doc, directory, gzip_file=SETTINGS.GZIP_FILES, store=store
    )