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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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Unittests for force and virial productions #687

Closed amcadmus closed 3 years ago

amcadmus commented 3 years ago

Summary

We need the UT for the TF operators prod_force_se_*, prod_virial_se_*, prod_force_se_*_grad and prod_virial_se_*_grad, to ensure that they are correctly implemented. These UTs are supposed to be implemented in source/tests and called by the python unittest.

We already have these UTs for the C++ interface, so these UTs are supposed to be implemented from the C++ UTs.

Deepmd-kit Version, Python Version, Tensorflow Version, GCC Version and Cuda Version.

v2.0.0-beta0

Details

amcadmus commented 3 years ago

This is related to issue #679, which happens because the prod_virial_se_*_grad are not tested.