2025-06-18 Meeting notes

2.3.0 unblocked?

MT

• LW: yes (because I’m not currently using YAMMBS) while the torsion analysis is in PR

• MT – With ddE changes, plan to upstream them in the future?

  • LW – Probably. Changes here are in the RMSD threshold, should probably decrease from 0.4 to 0.3 but not settled yet. Will upstream once that’s settled.

• MT – For actual 2.3.0 release, will you want formal YAMMBS/TDS benchmarks?

  • LW – It would be ideal if we could publish sqlite files for 2.3.0, like we did for 2.2.1.

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2.4.0 needs?

• LW – How do you feel about having plotting functinality in yammbs?

  • MT - Not agaisnt it. We have plotting code in YDS so if it makes sense we could put it in YAMMBS itself.

  • LW – Cool, with some of my outlier code that I’d like to draw in, I’m continuously writing functions to draw molecules and highlight parts, and it’d be good to move that back in.

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