2020-06-26 QCFractal Submission Meeting notes

Owned by David Dotson
Last updated: Nov 24, 2020
2 min read

Date

Jun 26, 2020

Participants

  • @David Dotson

  • @Trevor Gokey

  • @Joshua Horton

  • Ben Pritchard

Goals

  • Report on established action items.

    • what have we completed?

    • where do we need more time?

    • where is help needed?

  • Submit any ready datasets in the PR queue for qca-dataset-submission.

  • Discuss and establish paths forward on any issues in our process.

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

NSF Site Review

Ben

  • Site review coming up from NSF

    • need bullet points on what we’ve accomplished

    • a quote from somebody

      • what kinds of fitting done, how many molecules, etc.

    • needed by

Root cause: INCOMPLETEs

Ben

  • Incompletes may be related to Services; not clear in server-side result receiving logic

  • All INCOMPLETE instances appear to be coming in from TorsionDrives

  • protocols field also not present on older jobs, which can cause the server to choke; working on a fix for this

Errored TorsionDrive, no errored optimizations

Trevor

  • TorsionDrive: 18536988

  • Optimization: 17477571

    • @David Dotson will restart these and see if that clears them

Rowly Biaryl torsiondrive

Trevor/Josh

  • QCSubmit should be easier to install now that OpenFF Toolkit 0.7.0 is out

  • @Joshua Horton will reach out to @Simon Boothroyd to get QCSubmit structured so we can do conda install -c conda-forge -c omnia openff-qcsubmit

Clearing INCOMPLETEs

Ben

  • Ben has an idea for what’s needed to make this work

    • must ensure tasks are generated for a given input

  • David will meet with Ben on Tuesday at 1pm EST

QCSubmit validators

Josh

  • Many validators already built; needs help with getting this to fit into CI on qca-dataset-submission

Additional QCArchive errors

Trevor

  • We have some errors without error messages

  • @David Dotson will error cycle to see if these are random errors that clear

Action items

@Trevor Gokey and @David Dotson and @Joshua Horton will send Ben a few sentences from their perspective on the scientific/engineering impact of QCArchive for OpenFF
@David Dotson will reach out to @Jessica Maat (Deactivated) on Slack for DANCE 2 dataset submission needs
@David Dotson will restart known torsiondrive/optimization errors
@David Dotson will work with @Trevor Gokey on setting up some initial GHA CI for submission lifecycle states
@Joshua Horton will reach out to @Simon Boothroyd to get QCSubmit structured so we can do conda install -c conda-forge -c omnia openff-qcsubmit
Ben and @David Dotson will meet to lay out work / split up tasks for INCOMPLETE clearing pathway
@Joshua Horton will work with @Trevor Gokey to get the Rowley Biaryl torsiondrive set ready for submission, using it as an opportunity to rapidly iterate on needed components of QCSubmit and developing our CI
@David Dotson will develop a synchronous adapter for use on single-job manager deployments
Ben has and will continue to determine root cause for INCOMPLETEs in what appear to be only TorsionDrive datasets

Decisions