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Description
Currently users create AlchemicalNetworks in separate Scopes if they want to independently generate results for each, or create AlchemicalNetworks in the same Scope if they would like results to be shared for common Transformations. This requires a priori planning for how to make use of results between AlchemicalNetworks; what about when a user would like to take existing results from AlchemicalNetworks in different Scopes and combine them into another Scope?
To enable this, we propose exposing the following methods on the AlchemiscaleClient:
copy_network(<network_scoped_key>, <scope>): copies an entireAlchemicalNetworkand all existingTasks and associatedProtocolDAGResultRefs to the givenScope, which may or may not already feature otherAlchemicalNetworks with the sameTransformationsmerge_networks(<network_scoped_key>, <network_scoped_key>, ..., <scope>, name=None): creates a newAlchemicalNetworkin the givenScopefrom theChemicalSystems andTransformations of any number of otherAlchemicalNetworks, optionally with aname.merge_scopes(<scope>, <scope>, ..., <scope>): copies allAlchemicalNetworks in any number of givenScopes into anotherScope, similarly tocopy_network
These methods will create new nodes and relationships in the state store, but shouldn't need to touch the object store, requiring no duplication of large objects there.
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Sprint - In Review