Add AlchemiscaleClient.copy_network
, .merge_networks
, and .merge_scopes
methods
#221
Milestone
AlchemiscaleClient.copy_network
, .merge_networks
, and .merge_scopes
methods
#221
Currently users create
AlchemicalNetwork
s in separateScope
s if they want to independently generate results for each, or createAlchemicalNetwork
s in the sameScope
if they would like results to be shared for commonTransformation
s. This requires a priori planning for how to make use of results betweenAlchemicalNetwork
s; what about when a user would like to take existing results fromAlchemicalNetwork
s in differentScope
s and combine them into anotherScope
?To enable this, we propose exposing the following methods on the
AlchemiscaleClient
:copy_network(<network_scoped_key>, <scope>)
: copies an entireAlchemicalNetwork
and all existingTask
s and associatedProtocolDAGResultRef
s to the givenScope
, which may or may not already feature otherAlchemicalNetwork
s with the sameTransformation
smerge_networks(<network_scoped_key>, <network_scoped_key>, ..., <scope>, name=None)
: creates a newAlchemicalNetwork
in the givenScope
from theChemicalSystem
s andTransformation
s of any number of otherAlchemicalNetwork
s, optionally with aname
.merge_scopes(<scope>, <scope>, ..., <scope>)
: copies allAlchemicalNetwork
s in any number of givenScope
s 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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