Fix a bug the periodic boundary conditions in ANI SymmetryFunctions #83
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Looks good to me. All tests have passed. I'll leave it to @raimis to merge if it looks ok to him. |
raimis
approved these changes
Feb 28, 2023
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@sef43 thanks for the fix! |
Closed
raimis
changed the title
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Rename to make a release log clear. |
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This aims to fix #82
It sets the
periodicflag in SymmetryFunctions.cpp based on if the cell vectors are defined as suggested by @peastmanI 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.