2025-03-26 All-hands meeting notes

Project Updates

JE

• Approaching consensus on naming NAGL models after trees

  • LW – now that Thomas mentioned tree structured ML methods at the advisory board meeting, I can’t stop thinking trees are misleading

  • JE & JM – really don’t think that should get in the way of a good name

  • LW – I withdraw my reservations

• Leadership is actively working on the next annual roadmap, expect to see a proposal next month

Science Updates

LW

Recording

Slides

Infrastructure Updates

JW

Recording

Slides

• Please leave all issues on the PTM repo:

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Shouts-outs

JE

JW – BM found an important behavior shortcoming - great find

• Another good place to put these types of questions is on the discussion forum: https://github.com/orgs/openforcefield/discussions/

JC – Ben Pritchard at MolSSI has been exceptionally responsive to my problems.

Anika Friedman won the CCG Excellence Award for Graduate Students for her poster at ACS today!

LW – JM has been putting in great work on the BeSMARTS project, which I know takes a lot of resilience

JM – Simon Boothroyd for writing really nice docs for smee and descent!

Q&A

JM – I’m interested in transitioning our docs from Sphinx to MakeDocs. It would provide some useful features like markdown-formatted docstrings, and is much nice to work with.

JE – Can you give me a user story for the features added?

JM –
JE – and how much effort would it take to switch over?

JM – the infrastructure took me two days to set up. The rest of the transition is proportional to the number of docstrings that have to be translated into markdown

LW – But that’s not too many, is it, since most of the formatting will render in either?

JM – you might be right about that.

JM – We can switch each repo over independently

JM – the other user story is that with MakeDocs, I would be confident that the entire public api was documented. With Sphinx that isn’t always the case.

LW – any updates about staff retreat?

JE – not since earlier today when Karmen said she was still thinking about it.