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Participants

Goals

Discussion topics

Item

Presenter

Notes

Project updates

BW

  • Past week

    • More benchmarks

    • QCA workers

      • 2x Hessian datasets finished

      • 2x datasets still going

      • lipid-maps-small

    • Organometallics dataset

      • JW gave go-ahead to submit mols that made it through the toolkit. Brainstormed how to handle CIF file

      • Brainstormed ways to bypass the toolkit and get data to QCArchive

    • yammbs/YDS torsions

      • working with MT to get torsion benchmarks running

      • MT question: where should we get a benchmarking TD dataset?

    • Protein fits

  • Next week

    • More benchmarks

    • QCA workers

    • Second lipidmaps dataset

    • Organometallics dataset

    • yammbs/YDS torsions

    • Protein fits

Project

updates

AMI

  • Past week

    • NAGL2 training optimization set

    • Clean up HPC3

    • Integrate S data fit into Sage 2.3.0 repo

    • Protein fit (Maybe approach 3?)

  • Next week

    • Finish offboarding stuff

    • Hopefully get something done with NAGL2 benchmark set

LW

  • Past week:

    • Protein FF fits – looks like ~1 iter/day

      • TDs: 10, OptGeo 0.01

    • Evaluator on Kubernetes

      • Trying to optimize GPU/CPU allocations

    • Interchange validation

      • Liquid boxes

  • Next week:

    • protein FF fits

    • Evaluator on Kubernetes

Action items

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