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 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.
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