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