Skip to content

Implement web JSON export #996

Implement web JSON export

Implement web JSON export #996

GitHub Actions / Test Results failed Oct 22, 2024 in 0s

1 fail, 6 skipped, 1 053 pass in 28m 53s

    22 files  ± 0      22 suites  ±0   28m 53s ⏱️ - 1m 34s
 1 060 tests + 6   1 053 ✅ + 5   6 💤 ±0  1 ❌ +1 
10 540 runs  +60  10 476 ✅ +59  63 💤 ±0  1 ❌ +1 

Results for commit 9b6530a. ± Comparison against earlier commit 9a1e9e3.

Annotations

Check warning on line 0 in euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes

See this annotation in the file changed.

@github-actions github-actions / Test Results

1 out of 10 runs failed: test_calculate_qpoint_phonon_modes_with_weights_doesnt_change_result[fc1-qpts1-weights1-expected_weights1-kwargs1] (euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes)

artifacts/Unit test results windows-latest/junit_report_1729594977.xml [took 0s]
Raw output
AssertionError: 
Not equal to tolerance rtol=1e-07, atol=2.22045e-16

Mismatched elements: 23 / 351 (6.55%)
Max absolute difference among violations: 10.10636186
Max relative difference among violations: 0.06601871
 ACTUAL: array([ -2.651774,  -1.489638,  -1.489573,  15.862214,  15.868438,
        27.652332,  31.989518,  32.188701,  42.214045,  43.016036,
        46.910487,  48.233823,  54.576015,  56.907327,  59.626166,...
 DESIRED: array([ -2.651774,  -1.489638,  -1.489573,  15.862214,  15.868438,
        27.652332,  31.989518,  32.188701,  42.214045,  43.016036,
        46.910487,  48.233823,  54.576015,  56.907327,  59.626166,...
self = <tests_and_analysis.test.euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes object at 0x000001F63E414C80>
fc = <euphonic.force_constants.ForceConstants object at 0x000001F63E3ED1F0>
qpts = array([[ 1.      ,  1.      ,  1.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [ 0.      ,  0.      ,  0. ...[-1.      ,  1.      ,  1.      ],
       [-0.151515,  0.575758,  0.5     ],
       [-1.      ,  1.      ,  1.      ]])
weights = array([0.1 , 0.05, 0.05, 0.2 , 0.2 , 0.15, 0.15, 0.2 , 0.1 ])
expected_weights = array([0.1  , 0.05 , 0.025, 0.025, 0.2  , 0.1  , 0.1  , 0.075, 0.075,
       0.075, 0.075, 0.2  , 0.1  ])
kwargs = {'insert_gamma': True}

    @pytest.mark.parametrize('fc, qpts, weights, expected_weights, kwargs', [
        (get_fc('quartz'), get_test_qpts(), weights, weights, {}),
        (get_fc('quartz'), get_test_qpts('split_insert_gamma'), weights,
         weights_output_split_gamma, {'insert_gamma': True})])
    def test_calculate_qpoint_phonon_modes_with_weights_doesnt_change_result(
            self, fc, qpts, weights, expected_weights, kwargs):
        qpt_ph_modes_weighted = fc.calculate_qpoint_phonon_modes(
            qpts, weights=weights, **kwargs)
        qpt_ph_modes_unweighted = fc.calculate_qpoint_phonon_modes(
            qpts, **kwargs)
        qpt_ph_modes_unweighted.weights = expected_weights
>       check_qpt_ph_modes(qpt_ph_modes_weighted, qpt_ph_modes_unweighted)

euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:259: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
euphonic_test\test_qpoint_phonon_modes.py:135: in check_qpt_ph_modes
    check_frequencies_at_qpts(
utils.py:108: in check_frequencies_at_qpts
    check_mode_values_at_qpts(
utils.py:165: in check_mode_values_at_qpts
    npt.assert_allclose(
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<function assert_allclose.<locals>.compare at 0x000001F63FB868E0>, array([ -2.65177409,  -1.48963829,  -1.48957348,  ...0809,
       100.19487036, 132.68473258, 133.66460479, 134.71695053,
       142.66627725, 142.9769224 , 153.08329771]))
kwds = {'equal_nan': True, 'err_msg': '', 'header': 'Not equal to tolerance rtol=1e-07, atol=2.22045e-16', 'strict': False, ...}

    @wraps(func)
    def inner(*args, **kwds):
        with self._recreate_cm():
>           return func(*args, **kwds)
E           AssertionError: 
E           Not equal to tolerance rtol=1e-07, atol=2.22045e-16
E           
E           Mismatched elements: 23 / 351 (6.55%)
E           Max absolute difference among violations: 10.10636186
E           Max relative difference among violations: 0.06601871
E            ACTUAL: array([ -2.651774,  -1.489638,  -1.489573,  15.862214,  15.868438,
E                   27.652332,  31.989518,  32.188701,  42.214045,  43.016036,
E                   46.910487,  48.233823,  54.576015,  56.907327,  59.626166,...
E            DESIRED: array([ -2.651774,  -1.489638,  -1.489573,  15.862214,  15.868438,
E                   27.652332,  31.989518,  32.188701,  42.214045,  43.016036,
E                   46.910487,  48.233823,  54.576015,  56.907327,  59.626166,...

..\..\.tox\py312\Lib\contextlib.py:81: AssertionError