2024-07-16 alchemiscale : user group meeting notes

Participants

alchemiscale.org
- user questions, issues, requests
- compute resources status
- current stack versions:
  - alchemiscale: 0.4.0
  - neo4j: 5.18
  - gufe: 0.9.5
  - openfe: 0.14.0
  - perses: protocol-neqcyc
  - openmmforcefields: 0.12.0
DD: alchemiscale release 0.5.0 imminent; milestone complete
- includes:
  - openfe + gufe 1.0 compatibility
  - Folding@Home compute support
  - feflow inclusion, drop of perses
- will be deployed on a new host, new database as api.alchemiscale.org with advance notice to users
  - current api.alchemiscale.org instance will be moved to api.legacy.alchemiscale.org, kept around for some time, but with no new compute provisioned
DD : will be working on testing MIG splitting on Lilac A100 after alchemiscale 0.5.0 deployed to alchemiscale.org
IA : feflow and settings changes that are backwards-incompatible

Notes