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.store is an attribute specific to the OpenFF toolkit _TransformedDict. Given that __iter__ is defined I think you could make this more generic quite easily:
--- for parameter in labelled_molecule[parameter_key.tag].store.values():+++ for parameter in labelled_molecule[parameter_key.tag].values():
Making it more generic opens the evaluator workflow to all ParameterHandlers that do not return _TransformedDict subclasses, e.g., dict, e.g., LibraryChargeHandler. Or more generically, a custom ParameterHandler plugin.
The text was updated successfully, but these errors were encountered:
Here:
openff-evaluator/openff/evaluator/workflow/workflow.py
Line 604 in 89e9043
.store
is an attribute specific to the OpenFF toolkit _TransformedDict. Given that__iter__
is defined I think you could make this more generic quite easily:Making it more generic opens the evaluator workflow to all ParameterHandlers that do not return _TransformedDict subclasses, e.g.,
dict
, e.g., LibraryChargeHandler. Or more generically, a custom ParameterHandler plugin.The text was updated successfully, but these errors were encountered: