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- David Hahn will work on implementing an OPLS3e optimization component that consumes inputs, produces outputs as our existing
openff-benchmark optimize execute
entrypoint does, wraps Schrodinger tooling - David Dotson will cut release, send announcement to partners kicking off production benchmarking runs
- David Dotson will prepare the public datasets provided by each partner using same
openff-benchmark
Season 1 protocol - David Hahn will get proposed target date for benchmark results, license terms from Schrodinger on tool wrapping, from Gary Tresadern
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