openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
55 stars 18 forks source link

Support AMD GPUs (Port #426 to 0.4 line) #465

Closed mattwthompson closed 2 years ago

mattwthompson commented 2 years ago

This is a squash/port of #426.

$ git merge --squash add_opencl_option
$ fix stuff
$ git commit
codecov[bot] commented 2 years ago

Codecov Report

Merging #465 (c3c0c32) into main (2fa7453) will decrease coverage by 0.05%. The diff coverage is 35.71%.

mattwthompson commented 2 years ago

This "works" for me locally in the sense that it allows me to spin up a local Dask "cluster" without access to NVIDIA hardware.