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Merge branch 'master' into opls-cleanup #613

Merge branch 'master' into opls-cleanup

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

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@github-actions 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