2024-06-21 Thompson/Wagner Check-in meeting notes

General updates

• MT –

  • Will be offline starting next weds, to following Fri

  • Could I start my PTO on Monday instead of Wednesday?

    • JW – Sure, just put in the new request on JustWorks.

• JW –

  • Thanks for the quick-fix PRs

  • JM and you are taking partially-overlapping time off, your next common workday will be July 8

  • OFFTK 0.16.2 urgency?

    • MT – Marginally important. Would be nice to have when I come back but nothing serious is broken (it “broke” a few interchange tests but they’re not indicative of how users really do things). So some users out there might have trouble but I doubt industry people are using vsites in the wild. So no pressing need for release unless something else comes up while I’m out.

  • BW is starting to do some work on QCSubmit. I’m still owner but he’s going to be spending some time each week with me on infra and may eventually become owner. He may also take over the FB PR in the future but that would be a bit down the road. 

    • MT – Sounds good.

Tutorial review

https://openforcefield.atlassian.net/wiki/pages/resumedraft.action?draftId=2767716366

MT will clear JW’s feedback from doc and update contents as he sees fit. Then will begin on part 2.

Trello

https://trello.com/b/dzvFZnv4/infrastructure

MT – Re - pydantic 2 and Interchange updates - I’ve been wanting to get Interchange 0.4 out for a while. Currently aiming at early august. Will have a couple breaks, so I want to run an RC period for a few weeks. The changes are in the develop branch. Changes will be migrating to pydantic 2, topology-required, annotation changes (doesn’t affect API), possibly unflagging some things as experimental (from_openmm and combine, but not from_gromacs).

• JW – Agree with the unflagging as experimental part.

• JW – Will pydantic 2 stuff interfere with OpenFE?

• MT – I don’t think they have bandwidth to go up to pydantic 2. I think we’re giving them plenty of notice. It’s possible that we can complete this migration without them really noticing much, though they may need package pins. So, OpenFE has the following options:

  • Update to pydantic 2

  • Vendor the things they need from openff-models

  • Pin to old Interchange

• JW – Sounds good - I see you already messaged me about this. I’ll follow up with OpenFE to make sure they’re alright with us making this release, just to triple check that they understand our plans and their options.

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