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openmm / NNPOps

High-performance operations for neural network potentials
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CI for NNPOps #34

Closed raimis closed 3 years ago

raimis commented 3 years ago
raimis commented 3 years ago

This was tested on a fork: https://github.com/raimis/NNPOps/actions/runs/1304947584

raimis commented 3 years ago

@peastman any comments?

raimis commented 3 years ago

Cannot test with PyTorch 1.9, because of https://github.com/aiqm/torchani/issues/598

peastman commented 3 years ago

Ok. We just need to remember to update once that issue is fixed. Everything else looks fine.