Use numpy.testing.assert_allclose over assert np.(all|is)close
#582
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for much better error messages
AssertionError:
Not equal to tolerance rtol=1e-07, atol=0.05
Mismatched elements: 5 / 5 (100%)
Max absolute difference: 20.93780092
Max relative difference: 0.00351895
x: array([ 5076.241999, 5402.944837, 6781.803129, 8742.033493,
10939.957742])
y: array([ 5058.441588, 5385.880586, 6765.198542, 8723.785881,
10919.019941])
vs previously
AssertionError: assert False
also remove unused float precision
…ot: {-0.4889, -0.4885}
on /tests/vasp/flows/test_elph.py:71
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #582 +/- ##
=======================================
Coverage 75.49% 75.49%
=======================================
Files 80 80
Lines 6725 6725
Branches 992 992
=======================================
Hits 5077 5077
Misses 1342 1342
Partials 306 306
|
E Not equal to tolerance rtol=1e-07, atol=0
E
E Mismatched elements: 1 / 5 (20%)
E Max absolute difference: 0.00014774
E Max relative difference: 2.12726453e-07
E x: array([5776.149837, 5617.747275, 4725.502643, 3043.818312, 694.490931])
E y: array([5776.14995 , 5617.747378, 4725.502694, 3043.818276, 694.490784])
assert_allclose(
responses[job.jobs[-1].uuid][1].output.free_energies,
[
5776.1499503440455,
5617.747377776762,
4725.502693639196,
3043.818276263367,
694.4907835517783,
],
)
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For much better error messages
vs previously
Related PR materialsproject/pymatgen#3253.