2023-10-31 alchemiscale Working Group meeting notes

alchemiscale.org user group

• user questions / issues / feature requests

• compute resources status

• current stack versions:

  • alchemiscale: 0.2.1

  • gufe: 0.9.4

  • openfe: 0.13.0

  • perses: protocol-neqcyc

  • openmmforcefields: 0.12.0

JW : alchemiscale working group governance

• Goal of existing governance structure was to have major stakeholders able to propose/approve/block scope changes and vote on clarifications to Dotson’s work on Alchemiscale.

• We’ve largely completed the mutually agreed-upon goals laid out on that page.

• Do we want to plan for additional goals or phases beyond incremental reliability/UX improvements? If so, who would be interested in that, and should the list of stakeholders be changed?

• This meeting has been a useful touchpoint to sync up between users and developers, though it’s also been a source of confusion when messaging gets jumbled with different channels.

Should we:

• Keep stakeholders/governance structure?

• Keep this meeting as a user group and informal developer sync up?

• Define new goals?

IP : Protein-ligand benchmarks working group update

IP : feflow development:

alchemiscale development : current sprint spans 10/25 - 11/6

• 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

  • call for volunteers for available issues

• alchemiscale 0.3.0 milestone:

• alchemiscale-fah: 0.1.0 milestone

• updates on In Review, In Progress, and Available cards