From a881fb2916f8ac0b23455f034718d7ebb40497c5 Mon Sep 17 00:00:00 2001 From: Matthew Welborn Date: Fri, 20 Sep 2019 21:15:58 -0400 Subject: [PATCH] fix torchani test --- qcengine/programs/torchani.py | 1 + 1 file changed, 1 insertion(+) diff --git a/qcengine/programs/torchani.py b/qcengine/programs/torchani.py index ff582e0e4..b12c11fc5 100644 --- 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(),