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