From c68b54709b7a4c11a644cb4f8e56c606944617d9 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Wed, 30 Nov 2022 11:26:08 -0500 Subject: [PATCH] allow torsiondrive test more iterations (#387) * Update test_procedures.py * Update qcengine/tests/test_procedures.py * Update qcengine/tests/test_procedures.py * Update qcengine/tests/test_procedures.py * Update qcengine/tests/test_procedures.py * Update qcengine/tests/test_procedures.py * Update qcengine/tests/test_procedures.py --- qcengine/tests/test_procedures.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/qcengine/tests/test_procedures.py b/qcengine/tests/test_procedures.py index 62cfb42e6..19affafa4 100644 --- a/qcengine/tests/test_procedures.py +++ b/qcengine/tests/test_procedures.py @@ -317,8 +317,8 @@ def test_torsiondrive_generic(): optimization_spec=OptimizationSpecification( procedure="geomeTRIC", keywords={ - "coordsys": "dlc", - "maxiter": 300, + "coordsys": "tric", + "maxiter": 500, "program": "rdkit", }, ),