2023-07-25 OpenFF QCA Working Group Meeting Notes

Participants

PortalClient Training
MolSSI QCArchive user group
- user questions / issues / feature request
- server instance statuses
  - QCArchive Legacy
  - QCArchive OpenFF
    - currently retains everything from Legacy
  - QCArchive ML
  - QCArchive Validation
- compute resources statuses
- call for new users
- trainings
  - upcoming PortalClient trainings
  - upcoming compute manager trainings
- deployed stack versions:
  - QCArchive Legacy
    - 0.15.8.1
  - QCArchive OpenFF
    - 0.50.0b11
  - QCArchive ML
    - 0.50.0b12
  - QCArchive Validation
    - 0.50.0b12
New datasets
- SPICE 2.0
- OpenFF Optimization Diverse Fragments with Iodine (w/ ESPs)
- OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)
- OpenFF DNA
Updates from stakeholders
- OpenFF
- Genentech
- MolSSI
QCFractal development : sprint begins …
- QCFractal v0.50.0 - imminent
- v0.70.0 milestone:
Additional business
- MolSSI QCArchive Working Group start date: 8/29

Item	Presenter	Notes