2023-11-01 Thompson/Wagner Check-in meeting notes

General updates

• JW – Made QCSubmit release. I’m 85ish% certain it’s in good shape though it may need patches/tweaks if weird behavior is found. The fitting team is meeting DD next Tuesday afternoon to try getting qca-dataset-submission running again and submitting calcs.

  • MT – Does qca-dataset-submission need to remain compatible with legacy QCA server?

  • JW – No

• JW – I’ll be offline until Nov 29

  • Will be without a laptop, but will have Slack access for next ~1.5 weeks.

  • Cancel meetings

• Priorities while I’m out:

  • Coordinate with Joshs to get issues triaged

  • Keep advancing on internal benchmarking

  • Make builds/releases of all packages as needed to keep deployment green

  • Feel free to make releases of all packages without major API/behavior changes.

  • Direct managerial/org questions to DM or JE, and do what they say

  • Feel free to attend alchemiscale meetings to learn what’s going on, but you will NOT be responsible for the OpenFF approver vote.

  • Touch base with JMitchell once or twice a week. He will have his own to-do list but feel free to loop him in for reviews or small tasks.

  • Coordinate updating qca-dataset-submission to use new QCSubmit with DDotson (this will require removing downpins on QC* that prevent installing with >=0.50). THEN update bespokefit and internal benchmarking to use new qcsubmit.

  • (new) Help OpenFE with Interchange adoption once they ask.

• MT – Working on vsite fix, could release my progress now but I’d rather get all the changes out in one release. Tip4- and 5-P use divalentlonepair. What we do now is have vsites added to OpenMM System and ALSO have our own code to calculate vsite position. Our internal calculations were messy, so now I’m working on getting it to match OpenMM’s logic. Currently my TIP5P positions are perfect but TIP4P is having trouble (this is using SB’s code from Recharge).

Trello