2023-08-22 OpenFF QCA Working Group Meeting Notes

Participants

JW : openff-qcsubmit compatibility with QCFractal next
BP : updates from MolSSI
New datasets
- qca-dataset-submission:
  - OpenFF Optimization Diverse Fragments with Iodine (w/ ESPs)
  - OpenFF Optimization Diverse Fragments with Bromine (w/ ESPs)
  - OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)
  - OpenFF DNA
  - OpenFF Protein Fitting (Chapin Cavender)
- spice-dataset:
  - SPICE v1.3 - will be prepared by David Dotson ; will attempt to perform without openff-qcsubmit using find_existing kwargs with new PortalClient
  - SPICE v2.0 - in preparation:
  - qca-dataset-submission-like automation on SPICE repo for handling execution?
MolSSI QCArchive user group
- user questions / issues / feature request
- server instance statuses
  - QCArchive Legacy
    - v0.15.8.1
  - QCArchive OpenFF
    - v0.50.0b13
    - currently retains everything from Legacy
    - will lose ML datasets at some point
  - QCArchive ML
    - v0.50.0b13
    - mostly only contains ML datasets
  - QCArchive Validation
    - v0.50.0b13
    - MolSSI internal projects
  - QCArchive Demo
    - test instance
- compute resources statuses
- call for new users
Resourcing updates from stakeholders
QCFractal development
- QCFractal v0.50.0 - imminent
  - milestone for completion?
  - milestone for follow-up release?
Additional business
- MolSSI QCArchive Working Group start date: 8/29

Notes