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- Richard Gowers to provide script to produce System/XML representation of prepared system post alchemy
- Richard Gowers to pick better (large enough to feature torsions / nb exclusions, w/ more elements) molecule than benzene from freesolv dataset
- Matt Thompson to take this and write fuzzy equality (defined above) function to check forces
- Matt Thompson will add some unit tests in Interchange to make sure ligand-in-non-water-solvent PACKMOL code paths work as anticipated
- Richard Gowers to check benzene hydration with both code paths for equality before HPC stress test
- Richard Gowers to create script for HPC validation by openff personnel
- Matt Thompson will talk with science team about SFE data, plans for SFE in fitting and/or validation
- Richard Gowers to agree on initial validation set
- Matt Thompson to co-ordinate running of initial validation set
- Matt Thompson will get confirmation from science team that working on on github tag (no conda package) is okay for production-scale SFE benchmarks
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