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openmm / NNPOps

High-performance operations for neural network potentials
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Fix a bug the periodic boundary conditions in ANI SymmetryFunctions #83

Closed sef43 closed 1 year ago

sef43 commented 1 year ago

This aims to fix #82 It sets the periodic flag in SymmetryFunctions.cpp based on if the cell vectors are defined as suggested by @peastman

I have added a new test case that is a water box with PBCs, this is run in the TestOptimizedTorchANI.py and TestSymmetryFunctions.py tests where the energy and forces of the NNPOps implementation are compared to the TorchANI implementation.

peastman commented 1 year ago

Looks good to me. All tests have passed. I'll leave it to @raimis to merge if it looks ok to him.

raimis commented 1 year ago

@sef43 thanks for the fix!

raimis commented 1 year ago

Rename to make a release log clear.