It's currently possible for users to submit AlchemicalNetworks with malformed Transformations, resulting in failures downstream in compute. We are addressing the downstream issue with a guardrail in #195, but it would be useful to catch this earlier, perhaps on submission.
We propose adding a validate kwarg to AlchemiscaleClient.create_network that runs Transformation.validate() on each transformation in the network, perhaps in parallel using a process pool for speed.
It's currently possible for users to submit
AlchemicalNetworks with malformedTransformations, resulting in failures downstream in compute. We are addressing the downstream issue with a guardrail in #195, but it would be useful to catch this earlier, perhaps on submission.We propose adding a
validatekwarg toAlchemiscaleClient.create_networkthat runsTransformation.validate()on each transformation in the network, perhaps in parallel using a process pool for speed.