2024-09-17 alchemiscale : dev group meeting notes

Owned by David Dotson, created
Last updated: Oct 01, 2024
2 min read

Participants

  • @Matt Thompson

  • @John Chodera

  • @Ivรกn Pulido

  • @Mike Henry

  • Ian Kenney

  • @Irfan Alibay

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Meeting recording: https://drive.google.com/file/d/1sHGdgilOBwElA9IDTh15LSfP3YqYmRtt/view?usp=sharing

Goals

  • alchemiscale roadmap 2024

  • DD : alchemiscale advancement opportunities in 2025

  • IK : Strategys design proposal

  • DD : alchemiscale-fah 0.1.0 release imminent

    • was blocked by openmm-core deployment issues with OpenCL; new openmm-core deployed last week

    • finishing out remaining changes noted from live test here:

  • DD : reorganized alchemiscale project coordination

    • alchemiscale and alchemiscale-fah now under OpenFreeEnergy Github org

    • created new alchemiscale.org-deployment repo:

      • will host deployment environments, Docker build automation for alchemiscale.org

    • created new alchemiscale.org-site repo:

      • will host the alchemiscale.org static site, using Hugo

    • will use Github Discussions as a hub for user questions that fall outside of issues, are more to do with usage questions

    • OpenFE : meeting notes platform in place?

  • DD : large ProtocolDAGResults produced by RelativeHybridTopologyProtocol

  • alchemiscale development : new sprint spanning 9/18 - 9/30

    • now focusing effort on milestones for alchemiscale v0.5.1 and v0.6.0 releases

    • aim is to complete 0.5.1 fairly quickly, and produce a 0.6.0 release with major new features by the end of the month

    • coordination board : alchemiscale : advancement sprints

Discussion topics

Notes

Notes

  • DD : alchemiscale advancement opportunities in 2025 - Mind Map

    • IA: Could units in a DAG that spawn from a single protocol be parallelized in different compute resources?

    • DD: Thereโ€™s no global state knowledge on alchemiscale that could easily check what resources are available.

    • DD: DOes it make sense to take the mindmap pieces and put them in the OpenFE roadmap?

      • IA: I have to think about it.

  • IK: Strategies discussion

    • Looking for feedback on https://github.com/OpenFreeEnergy/alchemiscale/discussions/303

    • JC: Does the strategy object have information on how many work units or similar data?

      • IK: We are still working on what should be there.

      • JC: We want to standardize a minimal amount of information that gets there.

    • We want to implement initially the NetBFE approach

    • JC: How periodically will the โ€œstrategizerโ€ be called? Is that something that could be user configurable?

      • DD: there will be a maximum frequency imposed server-side. Users would be able to use a smaller frequency.



Action items

Decisions