Diego Nolasco (Deactivated) | General updates | -- Dear Diego, Perfect! This report now has everything in it I expected. It also highlights the accomplishments and also explains the two branches – industry funded and NIH/Danny funded. This will not change our decision to direct our funding to OpenFE, but hopefully it will further make other companies more willing to contribute to OpenFF. -- At the last Advisory Board meeting it was clear that there is no interest in the release of a new version of Sage. Gary Tresadern said it wouldn't help him make the case with his managers in favor of keeping OpenFF funding and both Chris Bayly and Charles Hutchins said it wouldn't make a difference to OpenEye and AbbVie respectively either. In the same Advisory Board meeting, it was pointed out that the most interesting thing would be for OpenFF to be willing to address the "gaps" that may exist with regard to force fields. Because of this, last Thursday's ff-release meeting was entirely dedicated to the discussion about how would be the best format both to collect information about what these gaps would be and how to attack each one of them. The proposal is to carry out a "microworkshop" focused on gathering information about the "big failures" and "greatest desires" of our industrial partners regarding the use of force fields. I asked for suggestions on the #ff-release channel and will bring this topic to the agenda for tonight's lead team meeting.
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Individual updates | MT Found nglview is broken - Upstream had a major version bump. I reported it to Hai but didn’t hear back. The thing to do is pin ipywidgets<8. Lost a bit of time last week to jax/jaxlib packaging confusion. Seems to have different maintainer every month. It’s a complex build but the lack of consistency is leading to chaos. I got a fix once I contacted the maintainer. Last week, PEastman got to the bottom of a complex vsite issue. The root cause was ultimately that we didn’t minimize before assigning velocities. It turns out that the initial velocity assignment has a term that’s proportional to the max force, and in a starting geometry with large forces, that tem becomes huge and so do the initial velocities. Worked on ensuring vsite exclusions are correct. Added some test cases to cover tricky cases. So that should cap off OMM vsites, next will be GROMACS vsites.But for the time being I’m writing a ton of tests. Over the past year, I’ve written tons of scattered regression tests. I’m working on replacing those with the cases from Simon’s regression tests.
PB CC JW
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