I was surprised by some of the serialization that pyfunctions do, and I think it's probably overly aggressive.
For example, a @task PyFunction declared as def f(structure: StructureData) does not receive a StructureData at runtime. aiida_pythonjob/data/deserializer.py::structure_data_to_atoms is registered as the default deserializer, so the body actually sees an ase.Atoms. Common AiiDA patterns then fail e.g.
family.get_pseudos(structure=structure) raises a type-validation error.for site in structure.sites: raises AttributeError.
The function signature says StructureData, which totally misrepresents what the body actually receives. I can understand serializers that take orm.Int to int as the two behaviour is the same. But StructureData to ase.Atoms?
As a second example, aiida_pseudo.data.pseudo.upf.UpfData has no registered deserializer and no .value. Passing a dict[str, UpfData] into a @task PyFunction raises ValueError: Cannot deserialize AiiDA data of type ...
The result is that every AiiDA Data type that isn't in builtin_serializers requires explicit per-task deserializers plumbing, even when the natural intent (simply carry the node through) is — in my opinion — the more intuitive approach.
I was surprised by some of the serialization that pyfunctions do, and I think it's probably overly aggressive.
For example, a
@taskPyFunction declared asdef f(structure: StructureData)does not receive aStructureDataat runtime.aiida_pythonjob/data/deserializer.py::structure_data_to_atomsis registered as the default deserializer, so the body actually sees anase.Atoms. Common AiiDA patterns then fail e.g.family.get_pseudos(structure=structure)raises a type-validation error.for site in structure.sites: raisesAttributeError.The function signature says
StructureData, which totally misrepresents what the body actually receives. I can understand serializers that takeorm.Inttointas the two behaviour is the same. ButStructureDatatoase.Atoms?As a second example,
aiida_pseudo.data.pseudo.upf.UpfDatahas no registered deserializer and no.value. Passing adict[str, UpfData]into a@taskPyFunction raisesValueError: Cannot deserialize AiiDA data of type ...The result is that every AiiDA Data type that isn't in
builtin_serializersrequires explicit per-taskdeserializersplumbing, even when the natural intent (simply carry the node through) is — in my opinion — the more intuitive approach.