[WIP] - Fe setup structure alchemical network planning #364
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there are few discussion points left.
give the gufe files are more logic structure (grouping by function).
…em_generator to gufe
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@IAlibay and @jameseastwood depending on interest, this needs to be re-assigned |
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In this PR we try to do something we actually wanted to do aeons ago. :)
here we try to transfer the Abstract classes from OpenFE to gufe, to make the accessible to a broader developer community as a starting point:
https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/setup/chemicalsystem_generator/abstract_chemicalsystem_generator.py
https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/setup/alchemical_network_planner/abstract_alchemical_network_planner.py
These classes are part of the current model for setting up FE network plans (that generat alchemical networks). Currently in OpenFE there are two realizations of the
AlchemicalNetworkPlanner(RHFE and RBFE) and one of theChemicalSystemGenerator(used in theAlchemicalNetworkPlanner. Here is the Example workflow for the RBFE-AlchemicalNetworkPlannerThis PR depends on #346