2021-01-04 Core Developers Meeting notes

Updates

• SB

  • Worked on RDKit ELF conformer selection. Some issue with OpenEye’s handling of carboxylic acids (it seems to do the reverse)

  • Opened a PR a while ago on something like a CFEP-like system for standards documents and amendments. Working on a template for that.

  • Thinking about useful tools for FF striketeam

• MT

  • Issue trackers was mostly quiet over the holidays. No breaking upstream changes

  • Opened a PR to make changes to test suite

  • Worked a lot on unit models – Largely based on discussions with SB. Deserialization is tricky.

  • System work is going well – Have one significant blockers with torsion energies – Would like to chat with another developer about this.

  • CF migration has gone well – no red flags there.

  • Did some maintenance work for forcebalance CI. Mostly regarding migration to GHA CI.

• DD

  • Worked over break with Bill Swope to refine benchmarking instructions/infrastructure.

  • Several small benchmarking CLI to-dos

  • Need to compile submissions for public datasets. Gary Tresadern has organized and sent me all datasets, I need to prepare them in QCA dataset submission PRs.

• JW

  • 0.8.2 release

  • Mostly benchmarking work other than that

  • Ordering of priorities for coming week:

    • PR reviews

    • conda-forge migration planning

    • Benchmarking to-dos

• PB

  • Working on torsion interpolation, some issues with starting parameters. SB suggested I start with 1.2.1.

  • Also some technical issues with ForceBalance workers on UCI cluster. TG has been a big help in getting this set up/debugged.

Sprint planning

Return at 25 minutes past the hour for sprint planning