2024-07-22 Westbrook/Wagner Check-in meeting notes

Participants

  • @Brent Westbrook

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

  • JW

    • JW – Just cut OFFTK 0.16.2 and QCSubmit 0.53.0

    • JW – Working on updating ForceBalance . Need to fix CI first, then I’ll work on finishing implementation of virtual site + tests.

    • Unfortunately I don’t have a next task in mind - I’d be happy to hear if you have a proposal, or let you focus on fitting this week.

      • BW – I could finish up those changes from the manager PR (should be able to simplify testing)

      • JW – That’d be great, please enable codecov to ensure that we don’t lose coverage

      • BW – Will do

      • JW – Also, if there are PRs from JHorton, I may assign you as review if that’s alright

      • BW – Sounds good

    • BW – In qca-dataset-submission, I’ve been playing around with a README/template-submission-folder generator script. Would save people from copy-paste errors (of which we make many)

      • JW – I think this is awesome. Might be good to start this in a personal repo. I’d say this is a 7/10 good idea - Very good purpose but will require some maintenance and may cause trouble if it runs amok or falls out of date. I consider the QC Submission meeting crew to have the power to approve putting this into qca-dataset-submission.

      • JW – May also overlap/be able to implement the qca-dataset-submission standards. Those haven’t been revisited/discussed in years so this may also be intersecting.

      • BW – Lots of cool opportunities for automation. Related - check out LW’s cool automation at https://github.com/lilyminium/qca-datasets-report/discussions/6

      • JW – This is awesome.

  • BW

    • I’m offline next week.

    • I’m maintaining a repo of up to date benchmarks/scripts for science team. I’ve been having to install QCSubmit from dev to get caching so having it in a release will help a lot. https://github.com/ntBre/openff-benchmarks

      • JW – Awesome. Great to hear that you’re working on standardizing. This is exciting but I don’t want things to get ahead of themselves, so I won’t bring this up with the lead team (that is, you should discuss with Lily, and if she sees value she can raise it to lead team)

      •  

Trello

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

Action items

Decisions

Â