2025-01-06 Clark/Wagner Check-in meeting notes

General updates

• JCl - HDF5 thing - Can you join science meeting today at 6 PM eastern?

  • JW – Yes, I’ll be there

• JW – This is a good time to book for Irvine in-person week (Feb 17-21) - Easy to fly to Santa Ana “John Wayne” airport (code “SNA”) and stay at an airport hotel (I’m at the hampton inn across the street).

  • JCl – Should I plan to fly out Sun?

  • JW – Your choice, but try to be available to be onsite Monday at 9 AM. And fly back Fri night/Sat morning (If you choose to stay extra days we’ll still cover your flight home, as long as the price is comparable to flying fri night/sat morning)

  • JCl – Do I need to prepare anything?

    • JW – Not currently, we’ll let you know if that changes.

• JW – Next Mon we’ll start formal iteration planning with whole org (this is new for all of us)

  • JCl – I already have a big project plan for organometallics. Thinking of making one for datraset longevity. Should I do this in Confluence or hold off and do it on ZenHub?

    • JW – Do it on confluence.

Tasks to pick from

• Sage 2.0 dataset cleanup/redo

  • JCl – Possibly follow-on from this would be adding an option to QCSubmit to answer whether a new submission would create new records on the server (as opposed to just reusing existing ones)

• Taking over NRP compute

• Debugging organometallics

• Toolkit implicit Hs PR

  • JW – This should be your top priority on the infrastructure side

  • And possibly further upstream changes

• Dataset longevity planning (HDF5 downloads, Sage record consolidation, Zenodo upload/other cold storage)
  

NRP onboarding

https://github.com/openforcefield/qca-dataset-submission/tree/master/NRP