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openmm / NNPOps

High-performance operations for neural network potentials
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Add OSX Support #115

Closed SimonBoothroyd closed 7 months ago

SimonBoothroyd commented 9 months ago

This PR updates how the custom ops lib is loaded to support OSX (and in theory Windows), and enables OSX tests in the CI

Fixes #102 Fixes #62

SimonBoothroyd commented 9 months ago

@mikemhenry could you please trigger the CI here? The tests are all passing on my fork so this should be ready for review.

RaulPPelaez commented 9 months ago

@peastman, I believe someone has to manually allow the new CI to run. Could you do so?

peastman commented 9 months ago

It already ran without me doing anything. Two builds failed, one from CUDA not being available and one from running out of disk space.

RaulPPelaez commented 9 months ago

CUDA builds seem unrelated to this PR. However the 10.2 one is strange. CUDA is not available but that should not be a problem. In fact it seems like the Doctest is interpreting the warning as an error. What I find surprising is that this is the first time we see this. @SimonBoothroyd currently the CI is picking the C++ compiler from the docker runner. For conda-forge you can use this instead: https://docs.conda.io/projects/conda-build/en/latest/resources/compiler-tools.html

SimonBoothroyd commented 9 months ago

However the 10.2 one is strange. CUDA is not available but that should not be a problem. In fact it seems like the Doctest is interpreting the warning as an error.

Hmm strange... can someone re-trigger the CI to see if this failure was a one off due to some runner issue?

currently the CI is picking the C++ compiler from the docker runner.

Sure I can swap to conda distributed compilers if you'd prefer - should be swapped in 1794c6e