support `nnpops` with expanded tests

openmm / openmm-ml

High level API for using machine learning models in OpenMM simulations

Other

80 stars 25 forks source link

Closed dominicrufa closed 2 years ago

dominicrufa commented 2 years ago

this PR should:

[x] support nnpops in the anipotential.py
[x] expand the tests for different combinations of implementation and omm platform
[x] change the lambda naming convention in createMixedSystem to lambda_interpolate since using lambda as the GlobalParameterName conflicts with the pythonic special lambda which is used downstream in openmmtools

this PR should subsume the two existing PRs trying to implement NNPOps

dominicrufa commented 2 years ago

@peastman , here is the nnpops implementation with expanded tests, if you could take a look when you have the chance.

peastman commented 2 years ago

Looks good. Is it ready to merge?

dominicrufa commented 2 years ago

i think so, unless there are more extensive tests you can think of that should go into this PR? if not, feel free to merge

peastman commented 2 years ago

Thanks!