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Participants

Goals

  • Review slides for Transition Metal Forcefield (TM-FF) meeting

Discussion topics

Item

Presenter

Notes

Project updates

JCl

Previous Week:

  • TM-FF

  • Replicating calculation issue:

    • Isolated that keywords spawning new records were added after pushing to QCPortal. Why were they added? Need to bypass qcsubmit and create datasets with qcportal. Still add to the qca-dataset-submission README Table?

    • After QCA Users meeting, --dry-run option with statistics on the number of records being made was well received.

  • Dataset Longevity

    • From QCA Users meetings, Ben said there is a short time horizon on having the cached “views” feature. We can then download, convert to QCShema, and zip as HDF5. Could / should that be done in qua-dataset-submission in its place? Without a dataset*.json it won’t run anything, but that’s how we could record there?
      Seems like CI’s downloader isn’t needed?

    • Put project plan on confluence

  • Next Week

    • Finish NRP onboarding

    • Work to debug Brents dataset and get SPs with properties for CI.

    • Onboarding with Zenhub

Project updates

LW

  • Past week:

    • Figuring out sensible default kwargs for Evaluator (primarily around equilibration times and conditions)

    • Trialling several use cases

      • fitting a FF (projects: NAGL, DCole)

      • benchmarking across water models (stakeholder: Shirts group)

    • Working out hand-off to infrastructure team ( ? ) and what to do about current gaping holes in code

    • Debugging protein benchmarks

  • This/next week:

Action items

  • Jen: Reach out to Ben: Is there a file format specification for WFs? HDF5 of QCSchema molecules is the goal, if we can capture more complex attributes
  • Ask Ben about checking if records exist before submitting, in PR stages?

Decisions

  • We’ll plan on going with something like the HDF5 file exporter for QCSchema molecules. We’ll ask BP about timelines, and if he’ll take a while, we’ll start exporting using CIacovella’s exporter.

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