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Published 20 hours ago • verified publisher icon openforcefield

[Request] allow evaluator to work with non-_TransformedDict dictionaries

Open lilyminium opened this issue 3 years ago • 0 comments

Here:

https://github.com/openforcefield/openff-evaluator/blob/89e904382ef55482efc8951b4550ae94aecaac5f/openff/evaluator/workflow/workflow.py#L604

.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.

lilyminium avatar Feb 24 '22 02:02 lilyminium