Fix the nnops to use the cuda version

wiederm / endstate_correction

Endstate corrections from MM to QML potential

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

MIT License

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Fix the nnops to use the cuda version #67

Closed xiki-tempula closed 1 year ago

xiki-tempula commented 1 year ago

Description

Fix the dependencies by force the installation to be on CUDA. Fix a bug in the getting box_length. Fix the test.

Status

[x] Ready to go

codecov-commenter commented 1 year ago

Codecov Report

Merging #67 (58a8fbb) into main (ff2efb1) will decrease coverage by 4.46%. The diff coverage is 93.81%.

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Additional details and impacted files