Update core.py

Quantum-Accelerators · Jan 22, 2024 · 7e19a51 · 7e19a51
1 parent 440b854
commit 7e19a51
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/quacc/recipes/newtonnet/core.py b/src/quacc/recipes/newtonnet/core.py
@@ -227,8 +227,8 @@ def _add_stdev_and_hess(summary: dict[str, Any]) -> dict[str, Any]:
         atoms.calc = ml_calculator
         results = run_calc(atoms).calc.results
         summary["trajectory_results"][i]["hessian"] = results["hessian"]
-        conf["trajectory_results"][i]["energy_std"] = results["energy_disagreement"]
-        conf["trajectory_results"][i]["forces_std"] = results["forces_disagreement"]
-        conf["trajectory_results"][i]["hessian_std"] = results["hessian_disagreement"]
+        summary["trajectory_results"][i]["energy_std"] = results["energy_disagreement"]
+        summary["trajectory_results"][i]["forces_std"] = results["forces_disagreement"]
+        summary["trajectory_results"][i]["hessian_std"] = results["hessian_disagreement"]
 
     return summary