diff --git a/matcalc/phonon.py b/matcalc/phonon.py index 87136f8..f7a9ed9 100644 --- a/matcalc/phonon.py +++ b/matcalc/phonon.py @@ -80,7 +80,10 @@ def calc(self, structure: Structure) -> dict: phonon.produce_force_constants() phonon.run_mesh() phonon.run_thermal_properties(t_step=self.t_step, t_max=self.t_max, t_min=self.t_min) - return phonon.get_thermal_properties_dict() + return { + "phonon": phonon, + "thermal_properties": phonon.get_thermal_properties_dict() + } def _calc_forces(calculator: Calculator, supercell: PhonopyAtoms) -> ArrayLike: