wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

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Closed wiederm closed 2 years ago

wiederm commented 2 years ago

Description

There are some binary incompatibility between torchani and pytorch. I suspect the problem arises from updating to pytorch 1.10.

Notable points that this PR has either accomplished or will accomplish.

[ ] remove explicit conda install of pytorch (now pytorch is installed through torchani and openmm-torch)

codecov-commenter commented 2 years ago

Merging #14 (0811052) into main (66e4c77) will increase coverage by 0.19%. The diff coverage is 100.00%.