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Participants

Goals

Discussion topics

Item

Presenter

Notes

Where to go from here?

MT/LW

LW: Nice-to-haves include

  • Dask + Kubernetes cluster in released version of Evaluator

  • Docker image with Evaluator + everything installed

    • Useful for fitting on NRP

    • Maybe useful more broadly

      • LW: currently using this image

        • env file:

          Github link macro
          linkhttps://github.com/lilyminium/openff-images/blob/main/images/tmp-evaluator-base-v1/environment.yaml

        • entrypoint script:

          Github link macro
          linkhttps://github.com/lilyminium/openff-images/blob/main/images/tmp-evaluator-dask-v1/prepare.sh

      • Lily’s awesome Docker automation:

        Github link macro
        linkhttps://github.com/lilyminium/openff-images/blob/0ea31ff065d8a083c266a1a3221bb98c7969898f/images/tmp-evaluator-base-v1/Dockerfile#L14

        • CUDA version hardcoded because that’s what NRP (currently) uses

Testing:

  • (stretch) have some sort of automated regression testing, probably run in release process and not on every commit

Scripts for running test jobs on NRP (or other platforms)?

MT

Action items

  •  Matt Thompson talk to Jeff about hosting Docker images with Evaluator + k8s (similar to how QCA hosts images, except with the images a little more human-facing)
  •  Matt Thompson look into adding more tests into Lily’s PR?
  •  Lily Wang will provide some inputs scripts

Decisions