def test6(self): """test getEnergyGradient returns grad of wrong size""" p1 = _ReturnBad1() p1.getEnergyGradient = lambda x: (1., np.zeros(x.size - 1)) p = _TestingCppPotentialWrapper(p1) with self.assertRaises(IndexError): e = p.cpp_get_energy_gradient(_xrand)
def test4(self): """test getEnergyGradient returns invalid grad""" p1 = _ReturnBad1() p1.getEnergyGradient = lambda x: (1., (1., "not numpy array")) p = _TestingCppPotentialWrapper(p1) with self.assertRaises(ValueError): e = p.cpp_get_energy_gradient(_xrand)
def test5(self): """test getEnergyGradient returns list for grad""" p1 = _ReturnBad1() p1.getEnergyGradient = lambda x: (1., list(np.zeros(x.size))) p = _TestingCppPotentialWrapper(p1) # this should not raise anything e = p.cpp_get_energy_gradient(_xrand)
def test2(self): """test getEnergyGradient returns not tuple""" p1 = _ReturnBad1() p1.getEnergyGradient = lambda s, x: None p = _TestingCppPotentialWrapper(p1) with self.assertRaises(TypeError): e = p.cpp_get_energy_gradient(_xrand)
def test3(self): """test getEnergyGradient returns invalid energy""" p1 = _ReturnBad1() p1.getEnergyGradient = lambda x: ("not energy", np.zeros(x.size)) p = _TestingCppPotentialWrapper(p1) with self.assertRaises(TypeError): e = p.cpp_get_energy_gradient(_xrand)
def test1(self): """test getEnergy returns not double""" p = _TestingCppPotentialWrapper(_ReturnBad1()) with self.assertRaises(TypeError): e = p.cpp_get_energy(_xrand)