Closed dotsdl closed 2 years ago
@jthorton this is currently blocking qca-dataset-submission
validation. I will temporarily change validation there to use this branch instead.
@dotsdl Thanks for fixing this I did not realise that the default statements were evaluated as well Ill add a test to ensure I don't break this again and then merge!
Currently, we observe failures when calling
Dataset.add_molecule
when feeding inmolecule=None
, whereas this was permitted previously.This appears due to the use of
kwargs.pop
, withMoleculeAttributes.from_openff_molecule(molecule=molecule)
as the default value. This gets called even if 'attributes' is present as a key in the dictionary. This PR separates these operations to avoid this call.Status