2024-12-02 Westbrook/Wagner Check-in meeting notes

General updates

• JW

  • How are organometallics going?

    • BW – I told LW what we had discussed re: asking chodera lab for requirements and proceeding with small dataset.

    • JW – I confirmed with lead team that OFFTK/QCSubmit isn’t planning on being updated to handle metals right now, so this should use RDKit + QCFractal directly.

    • BW – Ok to use OpenEye instead of RDkit?

      • JW – Yeah, only if needed though.

  • Total AWS costs for Nov were $52 (including both YDS and evaluator CI) - This is great.

• BW

  • https://github.com/openforcefield/qca-dataset-submission/pull/412

    • JW – No objections, LW’s approval is all that’s needed.

  • Lipid maps/nrp

    • BW – Going well, talked with BP and told him that I’d be starting medium mols and that he could run large ones. I started medium workers and memory utilization is low, so I’m working on getting good worker sizes.

    • BW – BP asked me about manager setup and I sent him our env and dataset+compute tag names. I asked if he could start computing the large set. No word back from him yet.

    • JW – Interested to hear what you end up finding regarding resource requirements.

Trello

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