Merge branch 'master' into opls-cleanup #613
GitHub Actions / JUnit Test Report
failed
Jul 5, 2023 in 0s
646 tests run, 39 skipped, 1 failed.
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Check failure on line 1 in TestNeighbourhood
github-actions / JUnit Test Report
TestNeighbourhood.test_triplets
AssertionError: False is not true
Raw output
self = <test_neighbours.TestNeighbourhood testMethod=test_triplets>
def test_triplets(self):
cutoff_pairs = np.array(self.cutoff.get_pairs(self.atoms, "ij")).T
molecules_pairs = np.array(self.molecule.get_pairs(self.atoms, "ij")).T
cutoff_d = self.cutoff.get_triplets(self.atoms, "ijk")
molecule_d = self.molecule.get_triplets(self.atoms, "ijk")
p = np.array([0, 1, 3, 2, 4, 5])
# We compare the refered pairs, not the triplet info directly
for c, m in zip(cutoff_d, molecule_d):
# print("c =", cutoff_pairs[:][c])
# print("m =", molecules_pairs[:][m])
self.assertArrayAlmostEqual(cutoff_pairs[:, 0][c],
molecules_pairs[:, 0][m][p], tol=1e-10)
> self.assertArrayAlmostEqual(cutoff_pairs[:, 1][c],
molecules_pairs[:, 1][m][p], tol=1e-10)
test_neighbours.py:372:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
matscipytest.py:107: in assertArrayAlmostEqual
self.assertTrue((a == b).all())
E AssertionError: False is not true
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