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
1.41k stars 487 forks source link

[BUG] recent occasional UT failure bug #3847

Closed njzjz closed 1 month ago

njzjz commented 1 month ago
 FAILED source/tests/pt/model/test_autodiff.py::TestEnergyModelHybridForce::test - AssertionError: 
Arrays are not almost equal to 5 decimals

Mismatched elements: 1 / 15 (6.67%)
Max absolute difference: 3.8347976e-05
Max relative difference: 0.03260334
 x: array([[ 5.91965e-05, -4.93894e-03, -5.41781e-03],
       [-2.49506e-03,  6.37938e-03,  2.65021e-03],
       [-3.35682e-03, -1.58642e-03,  5.79071e-03],...
 y: array([[ 5.91964e-05, -4.93894e-03, -5.41781e-03],
       [-2.49506e-03,  6.37938e-03,  2.65021e-03],
       [-3.35682e-03, -1.58642e-03,  5.79071e-03],...

from https://github.com/deepmodeling/deepmd-kit/actions/runs/9310141639/job/25626958510

 FAILED source/tests/pt/model/test_dipole_fitting.py::TestEquivalence::test_trans - AssertionError: 
Not equal to tolerance rtol=1e-07, atol=0

Mismatched elements: 15 / 15 (100%)
Max absolute difference: 0.11537987
Max relative difference: 24190.4930176
 x: array([[[ 0.049302, -0.115375,  0.060465],
        [ 0.074494, -0.043595,  0.038118],
        [ 0.045537, -0.010592,  0.004713],...
 y: array([[[-2.258896e-04,  4.769637e-06, -5.861730e-05],
        [ 5.125886e-02, -6.206996e-02,  5.764807e-02],
        [ 3.867947e-02, -1.358846e-02,  2.394896e-02],...
= 1 failed, 714 passed, 902 skipped, 8090 deselected, 114 warnings in 455.04s (0:07:35) =

from https://github.com/deepmodeling/deepmd-kit/actions/runs/9309609517/job/25625390628

njzjz commented 1 month ago
FAILED source/tests/pt/model/test_permutation.py::TestEnergyModelHybrid::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 3 / 15 (20.0%)
Greatest absolute difference: 1.8954589980912928e-10 at index (3, 0) (up to 1e-10 allowed)
Greatest relative difference: 1.2594438202866168e-07 at index (4, 0) (up to 1e-10 allowed)

from #3850, https://github.com/deepmodeling/deepmd-kit/actions/runs/9357613236/job/25772779635?pr=3850