return computed Phonopy object along with thermal properties

materialsvirtuallab · Oct 20, 2023 · 8d5f348 · 8d5f348
1 parent 2ec983a
commit 8d5f348
Showing 1 changed file with 4 additions and 1 deletion.
diff --git 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: