2023-08-29 alchemiscale Working Group meeting notes

Participants

Goals

• alchemiscale.org user group

• user questions / issues / feature requests

• results to share?

• compute resources status

• call for new users

• current stack versions:

  • alchemiscale: 0.1.4

  • gufe: 0.9.1

  • openfe: 0.11.0

  • perses: protocol-neqcyc

• IP : Protein-ligand benchmarks working group update

• alchemiscale development : current sprint runs 8/23 - 9/4

  • current aim is to complete release 0.2.0 by end of this sprint, includes first round of documentation

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

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

  • alchemiscale 0.2.0 milestone:

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

• new discussion items from ASAP roadmap: https://asapdiscovery.notion.site/Computational-Chemistry-Core-alchemiscale-related-roadmap-9052f215437246f9be4a11abd10f6d71

Discussion topics

Action items

Decisions