2024-10-09 Meeting notes

Update on refactor

• MT – Working on major refactor

  • What level of docs would be helpful here?

    • LM – A getting started guide would bereally helpful here

    • LW – An example of how to incorporate my own analysis (if that’s easy to do)

    • LM – I have several examples like that that I could contribute

    • MT – That’d be very welcome.

  • MT – Would love regression testing on beta package, will ping you once that’s available.

• MT – BW, is tfd thing an issue?

  • BW – As a sanity check I ran a comparison to my old data, the TFD plots looked surprisingly different. But I checked with LM, and it turns out that my old numbers were from a very outdated YAMMBS from April. So this is resolved.

https://github.com/openforcefield/yammbs-dataset-submission/pull/4/files