2023-08-08 alchemiscale Working Group meeting notes

Participants

• David Dotson

• Irfan Alibay

• Iván Pulido

• Jenke Scheen

• Levi NAden

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

  • compute resources status

  • call for new users

  • current stack versions:

    • alchemiscale: 0.1.3

    • gufe: 0.9.1

    • openfe: 0.11.0

    • perses: protocol-neqcyc

• DD : alchemiscale release v0.1.4 is out!

  • features fix for result retrieval encountered by Irfan and Hannah:

  • ready to deploy; any other stack version updates to include?

• IP : Protein-ligand benchmarks working group update

  • re-run nan’d simulations with MST – related PR:

  • run radius network from HB

  • Generate manually curated network for some of the systems. Contribution by KT.

• alchemiscale development : sprint complete; new sprint begins 8/9

  • 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