cae696567b951907e79c5d32e0f14f8f626f7fe6,regtests/mbtr.py,MBTRTests,test_symmetries,#MBTRTests#,404

Before Change

        )

        // Rotational check
        molecule = H2O.copy()
        features = desc.create(molecule)

        for rotation in ["x", "y", "z"]:
            molecule.rotate(45, rotation)
            rot_features = desc.create(molecule)
            deviation = np.max(np.abs(features - rot_features))
            self.assertTrue(deviation < 1e-6)

        // Translation check
        for translation in [[1.0, 1.0, 1.0], [-5.0, 5.0, -5.0], [1.0, 1.0, -10.0]]:
            molecule.translate(translation)
            trans_features = desc.create(molecule)
            deviation = np.max(np.abs(features - trans_features))
            self.assertTrue(deviation < 1e-6)

    def test_unit_cells(self):

After Change

        self.assertTrue(self.is_rotationally_symmetric(desc))

        // Translational
        self.assertTrue(self.is_translationally_symmetric(desc))

        // Permutational
        self.assertTrue(self.is_permutation_symmetric(desc))

Instances