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Don't initialize directed_scan_type in the rotor_dict to 'ess' #476

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Don't initialize directed_scan_type in the rotor_dict to 'ess'
It causes ARC to think each scan job is a directed job
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alongd committed Oct 11, 2021
commit b2bd0d561a397d27c8a7a52ce9c86e4b1bd5af14
2 changes: 1 addition & 1 deletion arc/species/conformers.py
Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand Down