Avoid overriding HubbardStructureData

[npaulish]

I want to use an already existing HubbardStructureData for a new calculation. If I upload it to qe-app and enable the Hubbard calculation, it asks me to provide Hubbard U values again and creates (surprisingly) a new HubbardStructureData. In my case, I had both U and V values and the V values were lost. Would it be possible to take the input HubbardStructureData as it is without the need to override the Hubbard parameters?

The workaround that we did with @mikibonacci in src/aiidalab_qe/workflows/__init__.py, starting from the line 135:

# Check if hubbard_dict is provided
        if hubbard_dict is not None:
            if isinstance(structure,HubbardStructureData):
                builder.structure = structure
            else:
                hubbard_parameters = hubbard_dict["hubbard_u"]
                hubbard_structure = HubbardStructureData.from_structure(structure)

                # Initialize on-site Hubbard values
                for key, value in hubbard_parameters.items():
                    kind, orbital = key.rsplit(" - ", 1)
                    hubbard_structure.initialize_onsites_hubbard(
                        atom_name=kind,
                        atom_manifold=orbital,
                        value=value,
                        hubbard_type="U",
                        use_kinds=True,
                    )

                # Determine whether to store and use hubbard_structure based on conditions
                if (
                    isinstance(structure, HubbardStructureData)
                    and hubbard_structure.hubbard == structure.hubbard
                ):
                    # If the structure is HubbardStructureData and hubbard parameters match, assign the original structure
                    builder.structure = structure
                else:
                    # In all other cases, store and assign hubbard_structure
                    hubbard_structure.store()
                    builder.structure = hubbard_structure

[AndresOrtegaGuerrero]

This is weird since Qe app didn't have this behaviour. On the other hand, QE app shouldn't do a U + V calculation , since we dont have any way to assign them ( at the moment ).