enh: added heterogeneous test for both pair and triplet types #568
prs513rosewoodAnnotations
49 errors and 2 warnings
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test_manybody_molecules.test_harmonic_angle[1-0.5235987755982988]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.59
Max relative difference: 91.101
x: matrix([[ 2.802143e-01, -4.719783e-01, -2.802143e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -2.802143e-01, 4.719783e-01,
2.802143e-07],...
y: matrix([[ 1.701890e-01, 1.179973e-01, -1.701890e-07, 2.731519e-02,
-1.537661e-01, -2.731519e-08, -1.975042e-01, 3.576880e-02,
1.975042e-07],...
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test_manybody_molecules.test_harmonic_angle[1-1.0471975511965976]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.676
Max relative difference: 218.041
x: matrix([[ 4.630588e-01, -5.033948e-01, -4.630588e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -4.630588e-01, 5.033948e-01,
4.630588e-07],...
y: matrix([[ 1.452393e-01, 1.723244e-01, -1.452393e-07, 6.846968e-02,
-1.540971e-01, -6.846968e-08, -2.137090e-01, -1.822734e-02,
2.137090e-07],...
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test_manybody_molecules.test_harmonic_angle[1-1.5707963267948966]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.878
Max relative difference: 15.52
x: matrix([[ 6.828865e-01, -4.941398e-01, -6.828865e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -6.828865e-01, 4.941398e-01,
6.828865e-07],...
y: matrix([[ 9.356071e-02, 2.041494e-01, -9.356071e-08, 1.023402e-01,
-1.313792e-01, -1.023402e-07, -1.959009e-01, -7.277019e-02,
1.959009e-07],...
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test_manybody_molecules.test_harmonic_angle[1.5-0.5235987755982988]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.288
Max relative difference: 103.692
x: matrix([[ 1.341810e-01, -2.300735e-01, -1.341810e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -1.341810e-01, 2.300735e-01,
1.341810e-07],...
y: matrix([[ 8.397278e-02, 5.785109e-02, -8.397278e-08, 1.256509e-02,
-7.563183e-02, -1.256509e-08, -9.653787e-02, 1.778074e-02,
9.653787e-08],...
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test_manybody_molecules.test_harmonic_angle[1.5-1.0471975511965976]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.32
Max relative difference: 232.387
x: matrix([[ 2.166411e-01, -2.382088e-01, -2.166411e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -2.166411e-01, 2.382088e-01,
2.166411e-07],...
y: matrix([[ 6.953478e-02, 8.219749e-02, -6.953478e-08, 3.198665e-02,
-7.372509e-02, -3.198665e-08, -1.015214e-01, -8.472397e-03,
1.015214e-07],...
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test_manybody_molecules.test_harmonic_angle[1.5-1.5707963267948966]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.403
Max relative difference: 15.747
x: matrix([[ 3.089368e-01, -2.247761e-01, -3.089368e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -3.089368e-01, 2.247761e-01,
3.089368e-07],...
y: matrix([[ 4.288846e-02, 9.337730e-02, -4.288846e-08, 4.651813e-02,
-6.025059e-02, -4.651813e-08, -8.940660e-02, -3.312670e-02,
8.940660e-08],...
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test_manybody_molecules.test_harmonic_angle[2-0.5235987755982988]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.169
Max relative difference: 112.481
x: matrix([[ 7.800839e-02, -1.352136e-01, -7.800839e-08, 0.000000e+00,
0.000000e+00, 0.000000e+00, -7.800839e-02, 1.352136e-01,
7.800839e-08],...
y: matrix([[ 4.969992e-02, 3.409127e-02, -4.969992e-08, 7.117604e-03,
-4.467526e-02, -7.117604e-09, -5.681753e-02, 1.058399e-02,
5.681753e-08],...
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test_manybody_molecules.test_harmonic_angle[2-1.0471975511965976]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.185
Max relative difference: 240.141
x: matrix([[ 1.244205e-01, -1.375576e-01, -1.244205e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -1.244205e-01, 1.375576e-01,
1.244205e-07],...
y: matrix([[ 4.037627e-02, 4.763451e-02, -4.037627e-08, 1.835399e-02,
-4.279103e-02, -1.835399e-08, -5.873026e-02, -4.843478e-03,
5.873026e-08],...
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test_manybody_molecules.test_harmonic_angle[2-1.5707963267948966]:
tests/manybody/test_manybody_molecules.py#L164
AssertionError:
Not equal to tolerance rtol=1e-07, atol=1e-05
Mismatched elements: 36 / 81 (44.4%)
Max absolute difference: 0.234
Max relative difference: 15.967
x: matrix([[ 1.767077e-01, -1.292422e-01, -1.767077e-07, 0.000000e+00,
0.000000e+00, 0.000000e+00, -1.767077e-01, 1.292422e-01,
1.767077e-07],...
y: matrix([[ 2.484266e-02, 5.398030e-02, -2.484266e-08, 2.672884e-02,
-3.491641e-02, -2.672884e-08, -5.157150e-02, -1.906388e-02,
5.157150e-08],...
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test_newmb.test_forces[diamond-5.431-0-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L375
AssertionError:
Not equal to tolerance rtol=1e-06, atol=1e-06
Mismatched elements: 4 / 24 (16.7%)
Max absolute difference: 0.088
Max relative difference: 0.113
x: array([[ 0.7804 , 0.7804 , 0.66241 ],
[-0.691907, -0.691907, -0.66241 ],
[ 0.7804 , 0.7804 , 0.66241 ],...
y: array([[ 0.7804 , 0.7804 , 0.66241],
[-0.7804 , -0.7804 , -0.66241],
[ 0.7804 , 0.7804 , 0.66241],...
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test_newmb.test_forces[diamond-5.431-0-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L375
AssertionError:
Not equal to tolerance rtol=1e-06, atol=1e-06
Mismatched elements: 4 / 24 (16.7%)
Max absolute difference: 0.088
Max relative difference: 3058296.449
x: array([[ 5.204170e-17, 5.204170e-17, -1.179898e-01],
[ 8.849235e-02, 8.849235e-02, 1.179898e-01],
[ 0.000000e+00, 0.000000e+00, -1.179898e-01],...
y: array([[-2.879988e-08, -2.879988e-08, -1.179898e-01],
[-2.893519e-08, -2.893519e-08, 1.179898e-01],
[-2.888662e-08, -2.888662e-08, -1.179898e-01],...
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test_newmb.test_forces[diamond-5.431-0-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L375
AssertionError:
Not equal to tolerance rtol=1e-06, atol=1e-06
Mismatched elements: 4 / 24 (16.7%)
Max absolute difference: 160.191
Max relative difference: 104.769
x: array([[ -1.529001, -1.529001, 58.542803],
[ 161.720479, 161.720479, -58.542803],
[ -1.529001, -1.529001, 58.542803],...
y: array([[ -1.529001, -1.529001, 58.542803],
[ 1.529001, 1.529001, -58.542803],
[ -1.529001, -1.529001, 58.542803],...
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test_newmb.test_stresses[diamond-5.431-0-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L381
AssertionError:
Not equal to tolerance rtol=1e-06, atol=1e-08
Mismatched elements: 1 / 6 (16.7%)
Max absolute difference: 0.003
Max relative difference: 0.267
x: array([0.014229, 0.014229, 0.011229, 0.013229, 0.013229, 0.014229])
y: array([0.014229, 0.014229, 0.011229, 0.013229, 0.013229, 0.011229])
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test_newmb.test_stresses[diamond-5.431-0-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L381
AssertionError:
Not equal to tolerance rtol=1e-06, atol=1e-08
Mismatched elements: 1 / 6 (16.7%)
Max absolute difference: 0.003
Max relative difference: 1.5
x: array([ 1.000057e-03, 1.000057e-03, -2.000115e-03, 4.824204e-19,
4.824204e-19, 1.000057e-03])
y: array([ 1.000057e-03, 1.000057e-03, -2.000115e-03, -1.840941e-13,
2.490684e-13, -2.000092e-03])
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test_newmb.test_stresses[diamond-5.431-0-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L381
AssertionError:
Not equal to tolerance rtol=1e-06, atol=1e-08
Mismatched elements: 1 / 6 (16.7%)
Max absolute difference: 5.431
Max relative difference: 5.473
x: array([ 6.423393, 6.423393, 0.992393, -0.025919, -0.025919, 6.423393])
y: array([ 6.423393, 6.423393, 0.992393, -0.025919, -0.025919, 0.992393])
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test_newmb.test_hessian[diamond-5.431-0-Zero(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
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test_newmb.test_hessian[diamond-5.431-0-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0-HarmonicPair+ZeroAngle~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0.01-Zero(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0.01-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0.01-HarmonicPair+ZeroAngle~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0.01-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_hessian[diamond-5.431-0.01-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L396
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0-Zero(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0-HarmonicPair+ZeroAngle~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0.01-Zero(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0.01-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0.01-HarmonicPair+ZeroAngle~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0.01-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_dynamical_matrix[diamond-5.431-0.01-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L404
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_birch_constants[diamond-5.431-0-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L416
AssertionError:
Not equal to tolerance rtol=0.0001, atol=0.0001
Mismatched elements: 14 / 81 (17.3%)
Max absolute difference: 29.979
Max relative difference: 1.001
x: array([[[[ 0.017712, 0.017712, 0.016491],
[ 0.017712, -0.010746, 0.003262],
[ 0.016491, 0.003262, -0.013408]],...
y: array([[[[ 1.771190e-02, 1.205211e-02, 1.649135e-02],
[ 1.205211e-02, -1.074624e-02, 3.262335e-03],
[ 1.649135e-02, 3.262335e-03, -1.340784e-02]],...
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test_newmb.test_birch_constants[diamond-5.431-0-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L416
AssertionError:
Not equal to tolerance rtol=0.0001, atol=0.0001
Mismatched elements: 14 / 81 (17.3%)
Max absolute difference: 29.979
Max relative difference: 1.275
x: array([[[[ 1.220553e-03, 1.220553e-03, 4.824204e-19],
[ 1.220553e-03, -7.795621e-04, 0.000000e+00],
[ 6.556854e-19, 1.732650e-19, -3.441162e-03]],...
y: array([[[[ 1.220553e-03, -4.439244e-03, 9.757820e-15],
[-4.439244e-03, -7.795620e-04, 7.589415e-15],
[ 9.757820e-15, 7.589415e-15, -3.441162e-03]],...
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test_newmb.test_birch_constants[diamond-5.431-0-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L416
AssertionError:
Not equal to tolerance rtol=0.0001, atol=0.0001
Mismatched elements: 12 / 81 (14.8%)
Max absolute difference: 54310.001
Max relative difference: 6.436
x: array([[[[ 1.254958e+01, 1.254958e+01, -9.607328e-03],
[ 1.254958e+01, -2.972068e-01, 1.631167e-02],
[-9.607328e-03, 1.631167e-02, -5.728207e+00]],...
y: array([[[[ 1.254958e+01, 1.687580e+00, -9.607328e-03],
[ 1.687580e+00, -2.972069e-01, 1.631167e-02],
[-9.607328e-03, 1.631167e-02, -5.728207e+00]],...
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|
test_newmb.test_elastic_constants[diamond-5.431-0-Zero(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0-HarmonicPair+ZeroAngle~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0.01-Zero(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0.01-Harmonic(Pair+Angle)~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0.01-HarmonicPair+ZeroAngle~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0.01-ZeroPair+HarmonicAngle~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
test_newmb.test_elastic_constants[diamond-5.431-0.01-SimpleAngle~molecule]:
tests/manybody/test_newmb.py#L422
TypeError: only length-1 arrays can be converted to Python scalars
|
|
tests
Process completed with exit code 1.
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tests
The `set-output` command is deprecated and will be disabled soon. Please upgrade to using Environment Files. For more information see: https://github.blog/changelog/2022-10-11-github-actions-deprecating-save-state-and-set-output-commands/
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tests
The `set-output` command is deprecated and will be disabled soon. Please upgrade to using Environment Files. For more information see: https://github.blog/changelog/2022-10-11-github-actions-deprecating-save-state-and-set-output-commands/
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