From e04da22ec4d1659dff327ab8d5d5ba0864549260 Mon Sep 17 00:00:00 2001 From: Daniel Smith Date: Tue, 12 Jun 2018 17:03:18 -0400 Subject: [PATCH] Psi: Energy return error for Psi4 V11 fix. --- qcengine/psi_compute.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/qcengine/psi_compute.py b/qcengine/psi_compute.py index a8a23a448..3f59cb6f2 100644 --- a/qcengine/psi_compute.py +++ b/qcengine/psi_compute.py @@ -129,7 +129,7 @@ def run_psi4(input_data): # Handle returns as Psi used to use numpy bit format. if isinstance(output_data["return_value"], float): - output_data["return_result"] + output_data["return_result"] = output_data["return_value"] else: import numpy as np # Will have this if using Psi4 arr = np.fromstring(output_data["return_value"]["data"][0], dtype=np.double) @@ -177,7 +177,7 @@ def run_psi4(input_data): # Move several pieces up a level if output_data["success"]: - output_data["provenance"]["memory"] = input_data["memory"] + output_data["provenance"]["memory"] = round(input_data["memory"] / (1024 ** 3), 3) output_data["provenance"]["nthreads"] = input_data["nthreads"] del output_data["memory"], input_data["nthreads"]