[Feature Request] Add unit test for LAMMPS atomic energy and atomic virial output

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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Open njzjz opened 1 week ago

njzjz commented 1 week ago

The current test contains cases for energy, forces, virials, but lacks others.

Reuse the results in the C++ tests.

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