2023-11-08 All-hands meeting notes

Updates

DM (or JE)

• Infrastructure update – dropping support for some older upstreams in new versions of some packages – MT

  • OpenMM <7.6 phased out (2 years old)

  • OpenMM 7 won’t be entirely phased out yet

    • If you are doing something that CAN’T be upgraded to OpenMM 8, please let me know

  • Pydantic update caused some kerfluffles in the ecosystem

    • Most of our upstreams are updated now

    • OpenFF should be (soon if not now) compatible with either version

  • Python 3.12 released a few months ago with some changes to standard library

    • Our software is in process of being compatible

    • We are not dropping 3.9 support until April 2024

  • QCSubmit update has not yet trickled down to toolkit, etc.

    • MT is working on it

• Funding update

  • BMS is back

  • Nimbus has joined

Science Presentation

BW & LM

• Brent Westbrook has developed a dashboard for examining distributions of data comparing between espaloma (or MSM) and sage averages.

Recognitions

JE

• Jeff Wagner got QCSubmit working again before his well-deserved honeymoon!

• Conor Davel & Tim Bernat have a preprint about general organic polymers

  • https://chemrxiv.org/engage/chemrxiv/article-details/652f6614bda59ceb9acf6393

  • If you are interested in this work, there’s also a slack channel: #general-organic-polymers

• David Mobley wrote a blog post

  • https://openforcefield.org/community/news/science-updates/mobley-update-2023-10-31/

Q&A

DM (or JE)