2023-09-18 Meeting notes

Dimer energies in standard set?

https://openforcefield.atlassian.net/wiki/spaces/MEET/pages/2642247681

• Maybe wait until Lily is back for feedback from her

  • JW – This PR is probably related - Interaction energy = dimer energy (I think)

Trello review

https://trello.com/b/dzvFZnv4/infrastructure?filter=label:benchmarking

User feedback

• LM – Running the benchmarking is a lot faster with the paralellization. I also found that reading datasets from local database file is about as fast as downloading. I also saw some discrepancy in runtime but I haven’t been able to get to the bottom of that, but it’s not due to my original hypothesis (records being duplicated). It’s been a lot faster/more consistent now that I’ve updated to the parallel version.

  • MT – Thanks for the feedback.

• BW – Yes, I’m running about one benchmarking run a day.

Scheduling

MT – I’m offline for the next several meetings, and the first one I’m back is Columbus/Indigenous people’s day when folks will likely be taking PTO, will get in touch with LW to reschedule.