2025-01-08 Thompson/Wagner Check-in meeting notes

General updates

• Booked Irvine/questions?

  • MT – Can I have a block for interchange roadmapping?

    • JW – Yes, plan on a session for this

  • MT – Is an agenda available?

    • Not yet

  • JW – Please bookt ravel when possible

    • MT – WIll do, expect sun-sat.

NAGL GPU CI

• Was LW’s message enough to get started?

  • MT – Probably, I’ll follow up if more is needed.

Evaluator-on-NRP

• What do we need here?

  • Template command for running

  • Kubernetes training

  • Docker image build instructions

• MT – I believe this is the topic for next meeting

  • JW – So it is, thanks for catching that.

Ideas about major upcoming maintenance stuff

• QCEl migration

• Python 3.13

• Pytest 8

• Pydantic 2 (finishing migration)

• QDS github automation updates

• RDKit major (santization/protonation?) change

• MT will think of more for next week

MT – Philosophically - Could pin current major versions to avoid unpleasant surprises. Could be used just for 1) common problem where 2) we don’t trust upstreams and 3) it avoids lots of stress.