2020-05-07 QCFractal Meeting notes

OpenFF energy evals of QCF

• JW – Which steps were required to get OFF calculations working for OFF?

• JH – Use systemgenerator from openmm forcefields and the CMILES for rich connectivity information in loading (PR: )

• JC – Newest version of openmmforcefields needs a new release of OpenMM

• JH – Need openmm release, OFFTK release, QCEngine release

• Original PR has some caching implemented. Another implementation of hacky caching:

• JC – Is QCEngine release process relatively simple?

  • BP – Yes, Levi runs that

• DD and JH will both work on PR to move toward completion

• New release of all 3 will occur in next 3-4 weeks (June 1)

Normal meeting

1. Get updates from MolSSI

   1. Not much new development

   2. Working on dataset management/interface

   3. Chaya’s new submission:

      1. CS – Seeing three errors, will check inputs

      2. BP – Yes, same ones

2. Perform manager maintenance if needed

   1. Queue status

      1. 44 incomplete geometry optimizations

      2. 490 incomplete hessians (includes errors)

   2. JW – We should lower queue priority of these jobs

      1. BP – Can resubmit these with lower priority, won’t affect running jobs

   3. Queue scheduling

      1. Chaya’s molecules submitted

      2. Trevor’s charged set will be reviewed by DD and BP and submitted soon

      3. Cerutti amino acid/peptide set is coming

      4. JH – Another dataset to test QCSubmit soon (100 simple torsiondrives)

3. Work on QCF integration into relevant code

   1. JW – We’re having devs week next week, and can discuss QCA submission policies to keep things cleaner or more organized

   2. CS – Annotating error status of submitted datasets, and listing common errors, and diagnosing each dataset in a public way, would make them a lot more accessible.

   3. JH – I accidentally submitted to public QCArchive while testing QCSubmit. It think it may have actually allowed the submission.

      1. BP – You may have seen an erroneous record in the local, cached database.

      2. JH will send Ben submission details to ensure it’s not in public archive

   4. DD – Two WIP PRs in qca-dataset-submission. Do we care about those any more?

      1. Will contact Mobley (PR author) to ask

   5. DD – BP, can we meet to talk about common error types?

      1. JH – I’d like to join

      2. BP – I’m free tomorrow

      3. Will meet tomorrow at 9 AM Pacific/ noon Eastern to look at Gokey submission

      4. Will meet with JH next week

   6. JW – We may start running on OSG in the near future, will keep MolSSI in the loop

   7. JH – Have people run implicit solvent calcs on QCA? It’s a psi4 keyword

      1. BP – I’ll ask Lori Burns