2024-03-05 alchemiscale : dev group meeting notes

Participants

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
RG: openfe rc testing

Item	Presenter	Notes