2025-01-13 Science team meeting

Project updates

JCl

Previous Week:

• TM-FF

  • See slides

  • Debug failing opt for Brents TM database

  • Work on exposing needed single point properties

  • Finalize project plan on confluence

  • See also TMProperties Doc, put in shared drive?

  • draft of plans

• 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:

  •