Page Comparison

General updates

• 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

    Github link macro
    link https://github.com/leeping/forcebalance/pull/248

• 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

      • Github link macro
        link https://github.com/openforcefield/openff-interchange/pull/328

    • 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

• https://github.com/openforcefield/openff-toolkit/pull/1198

• ForceBalance CI - actually broken in mysterious ways or is Matt just in a perpetual state of brain fog?

• If we WANTED to mark 0.10.1 and 0.10.2 as broken, here’s how to do it: https://github.com/conda-forge/admin-requests/pull/284

  • Decided with Simon’s input we do - PR opened