2023-06-06 alchemiscale Working Group meeting notes

Participants

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

  • compute resources status

  • call for new users

  • current stack versions:

    • alchemiscale: 0.1.2

    • gufe: 0.7.3

    • openfe: 0.7.4

    • perses: protocol-neqcyc

• JC : follow-up on extends support in RelativeHybridTopologyProtocol and NonEquilibriumCyclingProtocol

• JC + JS : tools needed for AlchemicalNetwork generation?

• IP : Protein-ligand benchmarks working group update

• alchemiscale development : sprint in progress through 5/31 - 6/12

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

  • coordination board : alchemiscale : Phase 2 - User Feedback and Documentation

  • alchemiscale 0.1.3 milestone:

  • alchemiscale 0.2.0 milestone:

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

Discussion topics

Action items

Decisions