From d40916d74b057caac7c460effdd73062ac33bd71 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 28 Jul 2023 09:34:15 +0300 Subject: [PATCH] Minor: Style modification in scheduler test --- arc/scheduler_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/scheduler_test.py b/arc/scheduler_test.py index eb0c3d1313..39dc1ae2b9 100644 --- a/arc/scheduler_test.py +++ b/arc/scheduler_test.py @@ -631,7 +631,7 @@ def test_check_rxn_e0_by_spc(self): {'element': {'number': 1, 'isotope': -1}, 'radical_electrons': 0, 'charge': 0, 'label': '', 'lone_pairs': 0, 'id': -26573, 'props': {'inRing': False}, 'atomtype': 'H', 'edges': {-26580: 1.0}}], 'multiplicity': 2, 'props': {}, - 'atom_order': [-26582, -26581, -26580, -26579, -26578, -26577, -26576, -26575, -26574, -26573]}, + 'atom_order': [-26582, -26581, -26580, -26579, -26578, -26577, -26576, -26575, -26574, -26573]}, 'initial_xyz': 'C -0.94073000 -1.08641400 -0.13521400\nC -0.33120900 0.27400500 -0.10738200\nC 1.03297600 0.48550500 0.47374300\nH -0.34195200 -1.93903700 0.19367700\nH -2.02636000 -1.19201700 -0.17452300\nH -0.43853800 -0.46541200 -1.16876000\nH -1.02644700 1.11801000 -0.14324700\nH 1.47599100 1.43717700 0.14587900\nH 1.72184900 -0.32388500 0.18160800\nH 1.00079200 0.49179200 1.58006000', 'final_xyz': 'C -0.94403900 -1.08919600 -0.13528100\nC -0.33161500 0.27504900 -0.10775400\nC 1.03465100 0.48772700 0.47568400\nH -0.35007600 -1.93768200 0.18473700\nH -2.02160800 -1.19512500 -0.17500700\nH -0.44246400 -0.46665500 -1.16369500\nH -1.02252600 1.11305500 -0.14369600\nH 1.47717100 1.43311000 0.14664900\nH 1.72023500 -0.31816900 0.18700200\nH 1.00664300 0.49760900 1.57720100', 'checkfile': '/storage/ce_dana/alongd/runs/ARC/debug13/calcs/TSs/TS0/opt_a24061/check.chk'},