Implement web JSON export #996
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Oct 22, 2024 in 0s
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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
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