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1. David Dotson

2. Ian Kenney

3. Irfan Alibay

4. John Chodera

5. Joshua Horton

6. Jeffrey Wagner

Meeting recording: https://drive.google.com/file/d/175OiPVu33qgrre6HIG3yDj0WbjHp75kL/view?usp=sharing

Goals

• alchemiscale roadmap 2024

  • Q1 : complete “living networks” performance improvements

  • Q1 : Folding@Home compute services deployed in production

    • finish MVP, with integration test suite by 2024.03 2024.06

    • perform FAH tests with volunteers during 2024.04 2024.06 2024.07 2024.08

      • public work server up by 2024.03.15 2024.06.11 2024.07.19 2024.07.31 2024.09.15

      • confidential work server up by 2024.04.01 2024.07.01 2024.07.31 2024.09.30

  • Q2 Q3 : develop Strategy structure, initial implementations

    • currently in design phase

  • Q3 : enable automated Strategy execution by end of Q3, 2024 (2024.10.01) mid Q4, 2024 (2024.11.15)

    • performing design in parallel with Strategy structure above

• alchemiscale-fah 0.1.0 release imminent

  • finishing out remaining changes noted from live test here:

    Github link macro
    link https://github.com/openforcefield/alchemiscale-fah/pull/12

• DD : reorganizing alchemiscale project coordination

  • will migrate alchemiscale repo under OpenFreeEnergy Github org

    • will migrate alchemiscale-fah as well

  • created alchemiscale channel in OpenFE Slack for developer communication

  • created alchemiscale-org-instance channel for users of that production instance, announcements related to instance issues, deployments

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

    • can always convert to issues, and vice versa

  • host working group under OpenFE org, use infrastructure for tracking meeting notes

    • will share read-only meeting notes link publicly via Github Discussions

    • will migrate once OpenFE has a solution in place for this

• DD : will move deployment envs outside of alchemiscale repo, host in new alchemiscale.org-deployments repo (in OpenFE org)

  • decouples development of alchemiscale from specific stack choices for alchemiscale.org

  • would still publish Docker images, but would be built from alchemiscale.org-deployments repo

• DD : proposal: alchemiscale.org website

  Github link macro
  link https://github.com/openforcefield/alchemiscale/issues/285 extended false

• DD : large ProtocolDAGResults produced by RelativeHybridTopologyProtocol

  • Github link macro
    link https://github.com/OpenFreeEnergy/openfe/issues/926 extended false

• alchemiscale development : new sprint spanning 9/4 - 9/17

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

    • Github link macro
      link https://github.com/openforcefield/alchemiscale/milestone/13

    • Github link macro
      link https://github.com/openforcefield/alchemiscale/milestone/9

  • 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 : Phase 3 - Folding@Home, new features, optimizations, targeted refactors

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