def test_calculate(self): calculator1 = EnergyForceStress(ff_settings=self.ff_settings1) energy1, forces1, stresses1 = calculator1.calculate([self.struct])[0] self.assertTrue(abs(energy1 - (-23.1242962)) < 1e-2) np.testing.assert_array_almost_equal(forces1, np.zeros((len(self.struct), 3))) self.assertEqual(len(stresses1), 6)
def predict(self, structure): """ Predict energy, forces and stresses of the structure. Args: structure (Structure): Pymatgen Structure object. Returns: energy, forces, stress """ calculator = EnergyForceStress(self) energy, forces, stress = calculator.calculate(structures=[structure])[0] return energy, forces, stress