2024-08-06 alchemiscale : dev group meeting notes

This meeting instance was canceled due to DD illness. Written dev status summary below:

DD : Currently live testing alchemiscale-fah 0.1.0rc with alchemiscale 0.5.0rc using mskcc2 and dev.alchemiscale.org
- worked through connectivity issues with @Mike Henry and @Hugo Macdermott-Opeskin
- worked through FAH client issues on Iris with @Hugo Macdermott-Opeskin and @John Chodera
- our work units generated by alchemiscale-fah successfully execute on FAH, but two issues we’re working through:
  - replays of ProtocolDAGs that previously failed always fail due to files being cleaned up too overzealously in shared space
    - working to rectify this in alchemiscale-fah
  - execution of FahNonEquilibriumCyclingProtocol Tasks bottlenecked by minimization being performed in the SetupUnit, which occurs on the host the compute service lives on
    - need to move minimization to FAH, performed within openmm-core
      - https://github.com/FoldingAtHome/openmm-core/issues/517
    - also need to make it possible to defer minimization from SetupUnit to CycleUnit in feflow.NonEquilibriumCyclingProtocol
      - https://github.com/choderalab/feflow/pull/60
IK : Implementing user-defined policies for server-side errored Task restarts in alchemiscale
- Testing is taking longer than expected to implement and is the main blocker to restart resolution https://github.com/openforcefield/alchemiscale/pull/286
DD + IK : we’ve also started design cycles for Strategys; will present on this in an upcoming dev meeting

Participants

DD : alchemiscale roadmap
- ~~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
    - public work server up by ~~2024.03.15~~ ~~2024.06.11~~ ~~2024.07.19~~ 2024.07.31
    - confidential work server up by ~~2024.04.01~~ ~~2024.07.01~~ ~~2024.07.31~~ 2024.08.16
- Q2 Q3 : develop Strategy structure, initial implementations
  - aiming to begin design ~~6/26~~ ~~7/10~~ 7/24 sprint, followed by MVP development during ~~July~~ August
- Q3 : enable automated Strategy execution by ~~end of Q3, 2024 (2024.10.01)~~ mid Q4, 2024 (2024.11.15)
DD : alchemiscale.org website proposal:
DD : proposal: reorganize alchemiscale project
- migrate alchemiscale under OpenFreeEnergy Github org
- create alchemiscale channel in OpenFE Slack
- move working group meeting notes under OpenFE working group
DD : proposal: deprecate use of anaconda.org environments:
- remove references to them in docs
- keep instructions to users to clone repository, checkout release tag, install prod client env from there
alchemiscale development : new sprint spanning 8/7 - 8/19
- 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

Notes