error with cycle in symmetry module
juditzador opened this issue · 2 comments
juditzador commented
Traceback (most recent call last):
File "/home/jzador/.local/bin/kinbot", line 11, in <module>
load_entry_point('KinBot', 'console_scripts', 'kinbot')()
File "/home/jzador/KinBot/kinbot/kb.py", line 173, in main
rg.generate()
File "/home/jzador/KinBot/kinbot/reaction_generator.py", line 316, in generate
prod_opt.do_optimization()
File "/home/jzador/KinBot/kinbot/optimize.py", line 253, in do_optimization
symmetry.calculate_symmetry(self.species)
File "/home/jzador/KinBot/kinbot/symmetry.py", line 164, in calculate_symmetry
if species.atomid[cyc_nei[0]] == species.atomid[cyc_nei[1]]:
IndexError: list index out of range
adewyer commented
Was this also addressed in the changes you made over the weekend?
adewyer commented
According to pull request this issue is closed