2020-05-28 Meeting notes

Standard meeting items

• Get updates from MolSSI

  • Nothing in particular

  • Worked on functionality to extract a subset of database – blocking for development

• Perform manager maintenance if needed

  • BP – Queue is running out

  • BP – Looked into errors, made some progress. Can share with David. Some jobs that returned “blank” errors will run on my laptop, so this may be a resource limitation thing.

• Work on QCF integration into relevant code

  • No questions

• The queue seems to be emptying out, so this would be a good time to submit any low-priority datasets you've been considering.

  • Can resubmit errored jobs

  • Some datasets proposed by Mobley on qca-dataset-submission could be submitted

  • DD, TG, and BP will meet tomorrow to look over parked datasets in qca-dataset-submission PRs and figure out if they can be submitted.

  • JH and D Cerutti will work together on submitting protein fragment datasets

• D Dotson will trawl through qca-dataset-submission issues and try resubmitting failures.

Dataset prepping for submission

We discussed submission/dataset prep, Jeff posted collective thoughts on relevant PRs. JH will try to prepare datasets for submission before tomorrow’s submission meeting.

D Dotson will lead submission working group tomorrow