2021-01-29 QCA Submission Meeting notes

PEPCONF compute expansion

David

• DD:

• JH: expanding compute has no new ids, no tasks passed to threads

  • could be a quick fix, but also considering a rework of how to structure compute expansions

    • would allow selective adding of compute to certain ids

• DD: can we get a quick fix for now (to get PEPCONF rolling), then add in more nuanced pathways later?

• JH: sounds good, can do

Torsiondrive benchmark update

David

• DD: will give a review, launch; can relaunch if we hit failure similar to PEPCONF
  

Compute expansions

Josh

• JH: would like feedback on qcsubmit#93

  • TG: will do

  • DD: will do

Multiple PR templates

David

• DD: would like multiple PR templates for different use cases

• TG: can we start to template out some notebooks? Like an OptimizationDataset template with current best-practices.

  • Should it live in qca-dataset-submission or qcsubmit?

    • qcsubmit makes the most sense; is a starting point for documentation (how-tos)

• SB: are notebooks the most effective way to convey this? How do we avoid copypasta on many of these? Is a CLI perhaps a better approach?

  • JH: been on the todo list for a while; considering ways to do this

  • TG: definitely for CLIs, and makes sense for the usual pathways for submission

  • DD: there are weird custom cases where you can’t avoid doing Python-fu directly with QCSubmit components; complementary to the CLI approach

• DD: any initial step we can take to set us down a path?

  • TG: let’s PR into QCSubmit notebooks that capture current practices, then can evolve these into a CLI form over time

Any gaps for FF fitting?

David

• SB: nothing at this time; current process meets needs of fitting

Should we make this call every two weeks?

David

• TG: this meeting functions as a nice pressure to make sure we keep datasets rolling

• PB: still keep every week, perhaps fine if it’s sometimes short

• TG: perhaps double-dip with the User meeting (every other Tuesday)? Could piggy-back on that one to address our issues there

  • would we add the agenda items for this call to the user meeting (at the end)