search

mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
118 stars 77 forks source link

Update openmm #460

Closed jennyfothergill closed 3 years ago

jennyfothergill commented 3 years ago

PR Summary:

It seems that the openmm version update only broke the way we import this library, so this updates the imports.

This matters to me because I am trying to get gpu-compiled hoomd from conda working in the reproducibility study, but the openmm version seems to be tied to an older version of cudatoolkit, which prevents it from working.

PR Checklist

jennyfothergill commented 3 years ago

Currently the build is failing with this error: package mbuild-0.10.5-py_0 requires parmed, but none of the providers can be installed

chrisjonesBSU commented 3 years ago

Is this a duplicate of #457 ?

jennyfothergill commented 3 years ago

Is this a duplicate of #457 ?

Yes, and since #457 tests are passing I will close this