From 18453bd6c7d9178c697f5db5309e715bc56fece5 Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang Date: Tue, 19 Dec 2023 16:48:15 -0500 Subject: [PATCH] Add missing uncertainty --- rmgpy/data/thermo.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index aa8b638c00..751088147d 100644 --- 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