6d4168034b06cdcdd4ab3f7f0d3462595706d7ab,regtests/soap.py,SoapTests,test_unit_cells,#SoapTests#,105

Before Change

    def test_unit_cells(self):
        Tests if arbitrary unit cells are accepted
        desc = SOAP([1,6,8], 10.0, 2, 0, periodic=False, envPos=[[0,0,0]],crossover=True,)

        molecule = H2O.copy()

        molecule.set_cell([
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0]
            ],
            )

        nocell = desc.create(molecule)

        desc = SOAP([1,6,8], 10.0, 2, 0, periodic=True, envPos=[[0,0,0]],crossover=True,)
        molecule.set_cell([
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0]
            ],
            )
        with self.assertRaises(ValueError):
            nocell = desc.create(molecule)

        molecule.set_pbc(True)
        molecule.set_cell([
        [20.0, 0.0, 0.0],

After Change

    def test_unit_cells(self):
        Tests if arbitrary unit cells are accepted
        desc = SOAP([1,6,8], 10.0, 2, 0, periodic=False, crossover=True,)

        molecule = H2O.copy()

        molecule.set_cell([
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0]
            ],
            )

        nocell = desc.create(molecule, positions=[[0, 0, 0]])

        desc = SOAP([1,6,8], 10.0, 2, 0, periodic=True, crossover=True,)
        molecule.set_cell([
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.0]
            ],
            )
        with self.assertRaises(ValueError):
            nocell = desc.create(molecule, positions=[[0, 0, 0]])

        molecule.set_pbc(True)
        molecule.set_cell([
        [20.0, 0.0, 0.0],

Instances