Bug with TaggedValue in builder

[elinscott]

When attempting to wrap Wannier90WorkChain as a graph, the following error arises when the graph is being built:

sqlalchemy.exc.ProgrammingError: (sqlite3.ProgrammingError) Error binding parameter 4: type 'TaggedValue' is not supported
[SQL: SELECT db_dbgroup_1.id, db_dbgroup_1.uuid, db_dbgroup_1.label, db_dbgroup_1.type_string, db_dbgroup_1.time, db_dbgroup_1.description, db_dbgroup_1.extras, db_dbgroup_1.user_id 
FROM db_dbgroup AS db_dbgroup_1 
WHERE (CAST(db_dbgroup_1.type_string AS VARCHAR) LIKE ? ESCAPE '\' OR CAST(db_dbgroup_1.type_string AS VARCHAR) LIKE ? ESCAPE '\' OR CAST(db_dbgroup_1.type_string AS VARCHAR) LIKE ? ESCAPE '\') AND db_dbgroup_1.label = ?
 LIMIT ? OFFSET ?]
[parameters: ('pseudo.family.pseudo\\_dojo%', 'pseudo.family.sssp%', 'pseudo.family.cutoffs%', TaggedValue('PseudoDojo/0.4/LDA/SR/standard/upf', socket=SocketString(name='pseudo_family', value=PseudoDojo/0.4/LDA/SR/standard/upf), uuid=e784b3ff-53e4-4346-82cd-0bd9b278cf5d), 2, 0)]
(Background on this error at: https://sqlalche.me/e/20/f405)

The offending code is:

Wannier90Task = task(Wannier90WorkChain)


@task.graph
def Wannier90TaskViaBuilder(
    codes: dict[str, orm.AbstractCode],
    structure: orm.StructureData,
    protocol: str | None = None,
    overrides: dict[str, Any] | None = None,
    pseudo_family: str | None = None,
    electronic_type: ElectronicType = ElectronicType.INSULATOR,
    spin_type: SpinType = SpinType.NONE,
    projection_type: WannierProjectionType = WannierProjectionType.ATOMIC_PROJECTORS_QE,
    disentanglement_type: WannierDisentanglementType = WannierDisentanglementType.NONE,
    frozen_type: WannierFrozenType = WannierFrozenType.NONE,
    exclude_semicore: bool = False,
    plot_wannier_functions: bool = False,
    retrieve_hamiltonian: bool = True,
    retrieve_matrices: bool = True,
    print_summary: bool = False,
) -> Wannier90Outputs:
    """Run Wannier90WorkChain using the protocol-based builder pattern."""

    builder = Wannier90WorkChain.get_builder_from_protocol(
        codes={k: v for k, v in codes.items()},
        structure=structure,
        protocol=protocol,
        overrides=overrides or {},
        pseudo_family=pseudo_family,
        electronic_type=electronic_type,
        spin_type=spin_type,
        projection_type=projection_type,
        disentanglement_type=disentanglement_type,
        frozen_type=frozen_type,
        exclude_semicore=exclude_semicore,
        plot_wannier_functions=plot_wannier_functions,
        retrieve_hamiltonian=retrieve_hamiltonian,
        retrieve_matrices=retrieve_matrices,
        print_summary=print_summary,
    )

    data = get_dict_from_builder(builder)

    # Submit the workchain with converted inputs
    output = Wannier90Task(**data)

Replacing pseudo_family with pseudo_family.__wrapped__ resolves the issue (but is not a long-term fix).

[elinscott]

Note: the offending function appears to be:

  File "/home/linsco_e/code/koopmans2/.venv/lib/python3.13/site-packages/aiida_wannier90_workflows/workflows/base/wannier90.py", line 326, in get_builder_from_protocol
    pseudos, _, _ = get_pseudo_and_cutoff(pseudo_family, structure)
                    ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/linsco_e/code/koopmans2/.venv/lib/python3.13/site-packages/aiida_wannier90_workflows/utils/pseudo/__init__.py", line 31, in get_pseudo_and_cutoff
    .one()[0]
     ~~~^^

A similar function appears in the PwBandsWorkChain.get_builder_from_protocol(), but in that instance I do not get the same issue because pseudo_family is passed to that builder via the dict overrides (and thus pseudo_family is a string), as opposed to the present case, where pseudo_family is an explicit input of the graph (and therefore gets converted to a TaggedValue).

[elinscott]

@edan-bainglass

[edan-bainglass]

Thanks @elinscott. See #751 (comment)