2024-03-26 alchemiscale : user group meeting notes

Participants

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

Notes