2023-08-16 Thompson/Wagner Check-in meeting notes

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

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Notes

General updates

  • JW –

    • I’ve got a conflicting dentist appointment Friday - Could move our check in one hour earlier or cancel.

      • MT – Fine to cancel

      • Cancelled

    • We’ll need to retarget QCSubmit pydantic PR to next branch since MolSSI isn’t supporting legacy QC stack (MolSSI leadership is getting an earful about this from several of our PIs)

      • MT – Once they release a compatible version of QCPortal I’ll look at it again.

    • Will pydantic v1 objects work with pydantic v2?

      • MT – Is question “can you compose classes out of mixed objects?” or “will they serialize?”. The latter should unambiguously work. But the former almost certainly will not work.

      • JW – If OpenFE is using OpenFF-models, and they upgrade to using native pydantic v2, will it not work until openff-models is updated to pydantic v2?

      • MT – Correct, it won’t work until everything’s using native v2.

      • JW – Gotcha. I’ll bring up the pydantic v2 timelines when I see OpenFE folks at the next alchemiscale meeting. Sometimes they lose track of stuff like this.

      • MT – I’d be happy to work with them if they reach out.

Trello

 

VSite math

(Solved)

Action items

Decisions