2024-03-26 alchemiscale : user group meeting notes

Participants

• David Dotson

• Irfan Alibay

• Jenke Scheen

• Jeffrey Wagner

• Mike Henry

Goals

• alchemiscale.org

  • user questions / issues / feature requests

  • compute resources status

  • current stack versions:

    • alchemiscale: 0.3.0

    • neo4j: 4.4

    • gufe: 0.9.5

    • openfe: 0.14.0

    • perses: protocol-neqcyc

    • openmmforcefields: 0.12.0

• DD : new proposed stack versions for alchemiscale.org ; awaiting results of QA tests on gufe + openfe 1.0rc1

  • alchemiscale: 0.4.0

  • neo4j: 5.16

  • gufe: 1.0

  • openfe: 1.0

  • feflow: main

  • openmmforcefields: 0.12.0

• DD : production issue: exhausting neo4j threadpool on alchemiscale.org due to large AlchemicalNetwork on asap-public-*; need to release and deploy alchemiscale 0.4.0 ASAP

  • may be able to up thread count as workaround, but not ideal

Discussion topics

Action items

Decisions