Providing custom de-serializer for AiiDA data

[mikibonacci]

I was thinking on some custom de-serializer, in such a way to provide AiiDA data which does not have a value property, i.e. which cannot be automatically serialized.
For example, I want to provide an orm.StructureData to a PythonJob, and this is not possible (we don't have the value property). So, I will not have the orm.StructureData node in the provenance of the job. But the AtomsData (if I want to use ASE in the job). This will somehow make provenance strange, as for the top level WorkGraph I will indeed have the orm.StructureData node. Examples are from here, check out the UndiAndKuboToyabe WG and the undi_runs PJob.

A simple solution would be to define, before the de-serialization (or during its action), the value attribute like this:

from aiida import orm

s = orm.StructureData()
de_serializer_method = "get_ase"

s.value = getattr(s,de_serializer_method)()

Then, s.value is just the ase.Atoms object which can be used in the PJob.
Is it a bit hacky maybe, and requires the user to know what he is doing. But actually, we can standardize it for several conversions (ASE, Pymatgen...) and provide documentation on how to test propertly.

This also means that we could then use the same structure node for different jobs, where different python objects (ASE, Pymatgen structures) can be used.

[superstar54]

Hi @mikibonacci , thanks for the suggestions. I have implemented a solution in #15 . Please have a try when you have time.

[mikibonacci]

Hi @superstar54, thanks a lot for the solution, I like it (my solution was too hacky).