Merge pull request #2589 from hwpang/debug_thermo_data

Update uncertainty SI when averaging ThermoData
ReactionMechanismGenerator · Dec 20, 2023 · ed9f29d · ed9f29d
2 parents c8d6cb3 + 18453bd
commit ed9f29d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py
@@ -292,7 +292,7 @@ def average_thermo_data(thermo_data_list=None):
                 averaged_thermo_data.Cpdata.value_si[i] /= num_values
 
                 cp_data = [thermo_data.Cpdata.value_si[i] for thermo_data in thermo_data_list]
-                averaged_thermo_data.Cpdata.uncertainty[i] = 2 * np.std(cp_data, ddof=1)
+                averaged_thermo_data.Cpdata.uncertainty_si[i] = 2 * np.std(cp_data, ddof=1)
 
             h_data = [thermo_data.H298.value_si for thermo_data in thermo_data_list]
             averaged_thermo_data.H298.value_si /= num_values