fix torchani test

AlexHeide · Sep 21, 2019 · a881fb2 · a881fb2
1 parent afcc9d6
commit a881fb2
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/qcengine/programs/torchani.py b/qcengine/programs/torchani.py
@@ -151,6 +151,7 @@ def compute(self, input_data: 'ResultInput', config: 'JobConfig') -> 'Result':
         #   the reliability of the models in an ensemble, and produce more data
         #   points in the regions where this quantity is below a certain
         #   threshold (inclusion criteria)
+        ret_data["extras"] = input_data.extras.copy()
         ret_data["extras"].update({
             "ensemble_energies": energy_array.detach().numpy(),
             "ensemble_energy_avg": energy.item(),