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

General updates

• JM –

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• JW –

  • OFFTK 0.16.2 and QCSubmit 0.53 released today.

    • JM – Worth updating examples?

    • JW – I don’t think so. Caching only helps if we fetch the same thing repeatedly, I don’t the examples do that. Also fetching RECORDS is cached by default, while fetching DATASETS requires some optional arguments.

  • openff-2.2.1-rc1 coming soon (some fixes to make linear angles linear, and other assorted goodies). Full release could be in the next few weeks.

  • I’m working on updating ForceBalance to use modern deps, some trickiness with getting CI passing again. Will also try to remove hard OE dep.

  • We’re working on setting up CI to run on AWS using GPUs. This is primarily aimed at extending Evaluator CI (and OpenFE plans to use it heavily)

• Started workflow diagram for PDB loading census: https://openforcefield.atlassian.net/wiki/spaces/IN/whiteboard/3005874185

Trello

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