...
- David Dotson will turn managers back on for industry datasets, put them on their own compute tag to monitor behavior and progress
- Joshua Horton will cut a new release of
openff-qcsubmitto unblock new users submissions - David Dotson will spin up workers specifically for Pavan’s high memory spec, Josh’s ANI submission once submitted
- David Dotson will chime on
openmm/qmdataseton limits of large collection submissions for current QCArchive; get a sense for the numbers of entities involved and assess if this presents problems for collection metadata - Simon Boothroyd will push for a test submission from John/Peter for
openmm/qmdatasetto assess scientific value before pursuing larger sets - Ben Pritchard will prioritize Collection and
nextbranch development on QCFractal; aiming tentatively for end-of-year deployment (cannot guarantee) - Simon Boothroyd will follow up with Chapin Cavender on status of dipeptide dataset, identify ambiguities and resolve if possible
- Ben Pritchard will include a fix for submission task duplication and slow queries in upcoming Fractal release and deployment/migration
- Joshua Horton will follow up with Pavan Behara on long form / keyword support in
openff-qcsubmiforpsi4specs that includebasis=None
...