2021-08-13 QC meeting notes

Updates from MolSSI

Ben

• No updates to share, ongoing education commitments; not working on QCArchive until after next week or so

• Did install a bandwidth monitor; gathering data on ingress, egress in order to gauge future hosting

  • so far seeing about 20-30GiB egress a day, 10-15GiB ingress

    • ingress from managers mainly

    • egress likely from users

• New QCArchive version will track how big individual requests are

Production QCA Managers

David

• Now running with psi4 1.4, latest openff-forcefields and toolkit in production

Psi4 prod testing

David

• qca-dataset-submission#221 introduces testing of prod testing of psi4

• Trigger is broken, needs to trigger on PR

• JH: perhaps expand to all prod envs; qcsubmit test suite will test with what it has, do many combinations of e.g. forcefields

Production on PRP

David

• Been getting choked out due to competition from other deployments on PRP; may have slowed compute progress on our datasets

New submissions

Pavan

• PB: will do a new submission next week

  • want a single point dataset as in #221, made an OptimizationDataset with maxiter 0

  • DD: qca-ds-sub#153 is an example of a basic dataset from @Simon Boothroyd

New submissions

Chapin

• Working on TorsionDrive dataset for dipeptides

• CC: would like to have separate torsiondrives of the same molecule, but they are getting combined by qcsubmit based on identity

  • would like them to stay separate

  • JH: best way would be to take an empty TorsiondriveDataset, fill it in manually; avoid the TorsiondriveDatasetFactory for this use case

Science support needs

Josh, David

• Torsiondrive executor in QCEngine

  • DD: will ping Ben again for feedback there since it is blocking, will also weigh in; I think QCFractal TorsionDrive models make sense migrated to QCElemental, but Ben may have insights on what will work and what won’t from the QCFractal side

  • want to hear approval from him to advance

• GridOptimization support in QCSubmit

  • JH: not familiar with GridOptimization dataset, never used it

  • DD: not clear to me if it’s closer to a TorsionDrive dataset or an OptimizationDataset in execution on server-manager

  • DD: will schedule a time to meet with JH to scope out what’s needed for GridOptimization dataset support in qcsubmit

    • JH: Tuesdays work well!