2020-07-10 QCArchive Submission Meeting notes

Rowley Biaryl torsiondrive set status

Josh, Trevor

• Now have a conda package for QCSubmit

  • not sure how add basis set exchange, which is only a pipinstallable dependency

• Moved all validators to run when you load up the dataset

• Working on CI that will run validators on PR

• More datasets coming through from Dave Cerutti

  • not the same kinds of things we’ve gotten before

  • weird constrained optimizations

  • will be quite a few of these coming through

• David Dotson and Joshua Horton will meet up to get validation CI up and running today or next week

Remediation pathway for INCOMPLETE results

Ben

• Site review went well; however, next three weeks will not be as available

• The issue with old jobs not being complete has been fixed; multiple issues

  • psi4 issue - fixed

  • restart of old jobs didn’t handle schema properly; job would never complete, would perhaps rerun all the time - fixed (in qcfractal server)

Root cause analysis for other database consistency issues

Ben

• database inconsistency where there’s an incomplete result, but no associated task - requires a root cause fix and a remediation on public database

Psi4 release?

Ben

• no new release, but the psi4 fix for hanging file descriptors is in a dev release

  • Ben is checking with Lori as to whether we can get a new release, or if not, any substantial difference between release and dev versions

Error cycling and lifcycle automation

David

• Presented qca-dataset-submission automation

• Trevor: grid optimization dataset may throw a wrench in things

  • like a lightweight torsiondrive

• Trevor: won’t want to do restarts on SCF convergence errors

  • we should add handling to the errors such that we don’t restart these, call them out in error cycle report

• Ben will look into creating an openff-bot account on QCArchive for automated submission

• David Dotson will fill in PRs for legacy datasets

Protein dataset

Trevor Gokey will work with Joshua Horton to build out validators for the Initial Protein dataset v1.0