Matt Thompson

Results 754 comments of Matt Thompson

> Aren't `openff-toolkit` and `openfe` also dependent on openmmforcefields? In reverse order: yes and (surprisingly) no, although it's used in an example. `openmmforcefields` is in principle downstream of OpenFF, AmberTools...

It seems like you're mixing two questions: 1. Can I use `openmm.app.ForceField.createSystem` with an OpenFF force field? 2. How do I modify non-bonded settings in an OpenFF force field when...

+1 for the name of the action indicating what it's setting up, i.e. continuing to mirror the ~replacement `@mamba-org/setup-micromamba`

I think pushing out a 1.10.1 release sooner than later is a good idea once this is reviewed and merged

I think this warrants a review 1.10.1 might happen next week?

Could we get somebody with more expertise than me with PDB files to review this?

I don't think so - at a certain point I wonder if merging as-is and taking a (small) risk of another unexpected quirk is less harmful than delaying this for...

As of about a year ago, the alternatives were all worse (though CodeCov itself is frustratingly flaky)