From b2bd0d561a397d27c8a7a52ce9c86e4b1bd5af14 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 11 Oct 2021 05:56:46 +0300 Subject: [PATCH] Don't initialize `directed_scan_type` in the rotor_dict to 'ess' It causes ARC to think each scan job is a directed job --- arc/species/conformers.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/species/conformers.py b/arc/species/conformers.py index 52b36e689a..eb9f1ef990 100644 --- a/arc/species/conformers.py +++ b/arc/species/conformers.py @@ -1566,7 +1566,7 @@ def find_internal_rotors(mol): rotor['trsh_counter'] = 0 rotor['trsh_methods'] = list() rotor['scan_path'] = '' - rotor['directed_scan_type'] = 'ess' # default to 'ess', changed in initialize_directed_rotors() + rotor['directed_scan_type'] = '' rotor['directed_scan'] = dict() rotor['dimensions'] = 1 rotor['original_dihedrals'] = list()