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