def get_stress(self, atoms): if ('compute_numerical_stress' not in self.parameters and 'compute_analytical_stress' not in self.parameters): raise NotImplementedError return FileIOCalculator.get_stress(self, atoms)
def get_stress(self, atoms): if ('compute_numerical_stress' not in self.parameters and 'compute_analytical_stress' not in self.parameters): raise PropertyNotImplementedError return FileIOCalculator.get_stress(self, atoms)
def get_stress(self, atoms): if self.calculate_forces and self.pbc: return FileIOCalculator.get_stress(self, atoms) else: raise PropertyNotImplementedError