2024-03-05 alchemiscale : dev group meeting notes

Participants

Goals

• DD : alchemiscale roadmap

  • Q1 : complete “living networks” performance improvements

    • nearly complete; will appear in release 0.4.0

  • Q1 : Folding@Home compute services deployed in production

    • finish MVP, with integration test suite by 2024.03

      • this is delayed; need an additional 2 weeks to finish this out

    • perform FAH tests with volunteers during 2024.03

      • public work server up by 2024.03.15 2024.04.01

      • confidential work server up by 2024.04.01 2024.04.15

  • Q2 : develop Strategy structure, initial implementations

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

• alchemiscale development : new sprint spanning 3/6 - 3/18

  • architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

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

• DD : aiming for release 0.4.0 by end of this sprint

  • includes a ton of performance improvements from Ian Kenney, support for needs in alchemiscale-fah from David Dotson

• DD: openmmforcefields dependent on ambertools 22, no builds on Python 3.11 for this

  • still have 1 year of Python 3.10 support via NEP 29, but should try to clear this between now and then

Discussion topics

Action items

Decisions