OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Add systems, components and mapping validation when creating a protocol #54

Open ijpulidos opened 3 months ago

ijpulidos commented 3 months ago

Similarly to what has been done in the repex protocol in OpenFE, we should add some sanity checks and validation when creating the protocols. Additionally to the mentioned ones we should also add a mapping validation to check the components are the expected ones (related to https://github.com/OpenFreeEnergy/gufe/issues/333)