JW – Still working on vsite tests, just need to keep my focus for a while and I’ll get them done
JW – ForceBalance - Getting LPW’s feedback
Should we just move smirnoff_hack into toolkit?
Unsure, possibly consider this later. Would need to synchronize releases to make this switch
JW pinged LPW on slack to see about coordinating a release, will follow up when we hear back
We may be able to future-proof smirnoff_hack a bit more by passing *args and **kwargs, like we did for partial charge caching in a previous PR
Would like to enlist JM’s time refreshing Interchange’s docs
Somewhat important, somewhat urgent/timely
No attachment to current docs - a ground-up rewrite would be fine
Hard (for MT) to assess what minimal set of docs users would provide users broad value
Should I write (rough) docs for units package?
JW – JM does well in “polish” mode, but more structure would be good if there are particular areas for feedback
MT – Maybe the protein-ligand notebook PR would be a good starting point. I’m open to anything from polish, to complete rewrite if the current state needs serious help
Also want info about the GAPS in docs/examples - What is missing that I haven’t thought about enough?
Finally, general polishing of any area of the docs
MT – Timeline: Starting movement in the next two weeks would be absolutely great.
Approval process: MT will be approver/guide for this PR/series of PRs to interchange.
Priority: JW will talk to JM, and communicate to MT what priority this task has relative to other JM tasks.
Need better branding (logos? DOIs/citation mechanisms?) for newer projects in our stack - basically everything after evaluator
Interchange
QCSubmit/bespokefit/other Josh + Simon stuff
Units + Utilities
JW – openff-units readme could be expanded with basically “starting with openmm”, “starting with pint”, “going to openmm”, “going to pint”, “arrays vs not-arrays”, and “serialization”. Large swaths of this could be copied near-verbatim into the 0.11.0 migration guide.
MT will write up the above, decide whether to merge directly or ask JM for review