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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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Recent unit tests failures #3809

Closed njzjz closed 1 month ago

njzjz commented 1 month ago

1.

FAILED source/tests/pt/model/test_permutation.py::TestEnergyModelZBL::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 1 / 1 (100.0%)
Greatest absolute difference: 9.849184691601565e-05 at index (0,) (up to 1e-10 allowed)
Greatest relative difference: 2.8981492617355144e-05 at index (0,) (up to 1e-10 allowed)

2.

 FAILED source/tests/pt/model/test_autodiff.py::TestEnergyModelZBLVirial::test - AssertionError: 
Arrays are not almost equal to 8 decimals

Mismatched elements: 3 / 9 (33.3%)
Max absolute difference: 4.18582715e-08
Max relative difference: 9.26152332e-10
 x: array([ 153.21488865,   23.30996173, -129.49489311,   23.30996172,
          3.82921014,  -18.23055577, -129.49489309,  -18.23055578,
        110.77118564])
 y: array([ 153.21488864,   23.30996174, -129.49489309,   23.30996174,
          3.82921015,  -18.23055579, -129.49489309,  -18.23055579,
        110.77118568])

3.

 FAILED source/tests/pt/model/test_autodiff.py::TestEnergyModelZBLForce::test - AssertionError: 
Arrays are not almost equal to 8 decimals

Mismatched elements: 6 / 15 (40%)
Max absolute difference: 7.19177535e-08
Max relative difference: 9.04418165e-09
 x: array([[ 1.88987492e+02,  7.23417625e+01, -1.57807070e+02],
       [-5.27023958e+01, -5.15202284e+01,  3.46412488e+01],
       [ 1.09854074e+01, -5.49554236e+00, -2.22411433e+01],...
 y: array([[ 1.88987492e+02,  7.23417625e+01, -1.57807070e+02],
       [-5.27023958e+01, -5.15202284e+01,  3.46412488e+01],
       [ 1.09854074e+01, -5.49554237e+00, -2.22411433e+01],...

4.

FAILED source/tests/consistent/descriptor/test_dpa2.py::TestDPA2_strip_True_False_True_True_True_True_True_True_True_False_True_res_avg_const_True_True_1e-05_True_[]_float64_False_False::test_pt_consistent_with_ref - AssertionError: 
Not equal to tolerance rtol=1e-10, atol=1e-08

Mismatched elements: 1 / 144 (0.694%)
Max absolute difference: 1.86860376e-08
Max relative difference: 2.80682075e-10
 x: array([[[ 2.447588e+03, -2.980718e+03,  2.034759e+03,  5.833204e+02,
         -1.459421e+03,  1.705032e+03, -1.256497e+03, -1.278176e+03,
          4.911294e+02, -1.812197e+02,  1.265275e+02, -7.357367e+02,...
 y: array([[[ 2.447588e+03, -2.980718e+03,  2.034759e+03,  5.833204e+02,
         -1.459421e+03,  1.705032e+03, -1.256497e+03, -1.278176e+03,
          4.911294e+02, -1.812197e+02,  1.265275e+02, -7.357367e+02,...