What is pathway to main-line use of System? | When will Toolkit start officially supporting system? Decision – We will begin including support for forcefield._create_openff_system in openff-toolkit, treating openff-system as an optional dependency Decision – MT will start making releases of openff-system. Making releases on GitHub alpha/beta/rc releases on conda-forge Main-label releases on conda-forge
Decision – MT (with SB’s assistance if necessary) will make packages on a non-main (possibly alpha) label on conda-forge MT – How to label version/alpha versions? SB – eg, X.Y.Z-alphaA, then later -betaB when there are a few stable API points, then -rcR when it’s basically final
Details: use of openff-units, utils When to switch create_openmm_system internals to route through openff-system? Different ParameterHandler/PotentialHandler breakdown – Make sure these don’t go too far out of sync. Does toolkit depend on system, or vice versa? MT – Would like system to be a dependecy of toolkit, but toolkit is very baked into system. SB – Toolkit as dependency of system. MT – I think of it as being largely openmm-centric right now, where the system plays the same role in the future SB – I’m looking forward to the future where OFFTK doesn’t have hard dep on OMM JW – Could split the cheminformatics part of the toolkit from the openff-toolkit-base package. So then the data structures
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