2024-09-04 Thompson/Wagner Check-in meeting notes

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

  • MT –

  • JW –

    • Reminder - I’m traveling next two weeks and we’ve moved our meetings to be at a different time than usual.

    • I think TB meeting went well - addressed things that would otherwise cause hesitation like “you’re the major user of the LAMMPS interface”, “we’re not your boss”, and “you’re not obligated to perform long term maintenance”, then got into the weeds.

    • Working on qca-dataset-submission fixes. GH totally changed the interface for querying project boards, which is bad because they play a central role in dataset lifecycle management.

    • I’ll work on failing deployments next with aspw/QCArchive problem next.

  • python 3.12 vs. OE vs. QCP issue options:

    • Remove zstandard constraint from OFFTK-base, add version checks+warnings when importing OE and QCP

    • Remove zstandard constraint, set env variable for zstandard picker

    • Remove zstandard constraint from OFFTK-base, do nothing else

    • Move zstandard constraint from OFFTK-base package to OFFTK (vanilla) package

    • Continue not supporting OFFTK+python 3.12+QCPortal in same env, expect next OE release to fix this.

    • JW is experimenting with OFFTK package without zstandard pin in https://github.com/conda-forge/openff-toolkit-feedstock/pull/91 - JW will merge and run tests again. JW will decide course of action from there.

Trello

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

Action items

Decisions