diff --git a/source/lmp/tests/test_deeptensor.py b/source/lmp/tests/test_deeptensor.py index cebe4e6cd7..3e684b386e 100644 --- a/source/lmp/tests/test_deeptensor.py +++ b/source/lmp/tests/test_deeptensor.py @@ -155,6 +155,7 @@ def test_compute_deeptensor_atom(lammps): expected_d[idx_map] ) + def test_compute_deeptensor_atom_si(lammps_si): lammps_si.pair_style(f"deepmd {pb_file.resolve()}") lammps_si.pair_coeff("* *") @@ -165,4 +166,4 @@ def test_compute_deeptensor_atom_si(lammps_si): idx_map = lammps_si.lmp.numpy.extract_atom("id") - 1 assert np.array(lammps_si.variables["tensor"].value) == pytest.approx( expected_d[idx_map] * constants.dist_metal2si - ) \ No newline at end of file + )