Add deserializer

[superstar54]

Fix #13: this PR allows the users to set custom de-serializers and serializers either as input or in the pythonjob.json configuration file.

If you want to pass AiiDA Data node as input, and the node does not have a value attribute, then one must provide a deserializer for it.

deserializer input for one calculation

from aiida import orm  # noqa: E402


def make_supercell(structure, n=2):
    return structure * [n, n, n]


structure = orm.StructureData(cell=[[1, 0, 0], [0, 1, 0], [0, 0, 1]])
structure.append_atom(position=(0.0, 0.0, 0.0), symbols="Li")

inputs = prepare_pythonjob_inputs(
    make_supercell,
    function_inputs={"structure": structure},
    deserializers={
        "aiida.orm.nodes.data.structure.StructureData": "aiida_pythonjob.data.deserializer.structure_data_to_atoms"
    },
    # override the default `AtomsData`
    serializers={
        "ase.atoms.Atoms": "aiida_pythonjob.data.serializer.atoms_to_structure_data"
    }

)
result, node = run_get_node(PythonJob, inputs=inputs)

where the serializer and deserializer are:

def structure_data_to_atoms(structure):
    return structure.get_ase()

def atoms_to_structure_data(structure):
    return orm.StructureData(ase=structure)

In this case, both the input and output data are StructureData, and the AtomsData is not used.

Configuration file for all calculation

One can set the deserializer in the pythonjob.json configuration file under .aiida folder

   {
       "deserializers": {
           "aiida.orm.nodes.data.structure.StructureData": "aiida_pythonjob.data.deserializer.structure_data_to_atoms"
       }
   }

The orm.List, orm.Dict and orm.StructureData data types already have built-in deserializers.

[codecov-commenter]

Codecov Report

Attention: Patch coverage is 82.69231% with 18 lines in your changes missing coverage. Please review.

Project coverage is 87.88%. Comparing base (16c854c) to head (948c4d7).

Files with missing lines	Patch %	Lines
src/aiida_pythonjob/data/deserializer.py	82.92%	7 Missing ⚠️
src/aiida_pythonjob/data/serializer.py	91.66%	3 Missing ⚠️
src/aiida_pythonjob/calculations/pythonjob.py	75.00%	2 Missing ⚠️
src/aiida_pythonjob/launch.py	60.00%	2 Missing ⚠️
src/aiida_pythonjob/parsers/pythonjob.py	66.66%	2 Missing ⚠️
src/aiida_pythonjob/utils.py	75.00%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #15      +/-   ##
==========================================
- Coverage   88.73%   87.88%   -0.86%     
==========================================
  Files          14       14              
  Lines         586      652      +66     
==========================================
+ Hits          520      573      +53     
- Misses         66       79      +13     

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