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Done generating conformers in AutoTST...
80 conformers found
Skipping unconverged shell 1
Skipping unconverged shell 22
Skipping unconverged shell 49
Traceback (most recent call last):
File "/work/westgroup/harris.se/autoscience/autoscience_workflow/workflow/scripts/kinetics/run_one.py", line 16, in <module>
kineticfun.run_TS_overall_calc(reaction_index)
File "/work/westgroup/harris.se/autoscience/autoscience_workflow/workflow/scripts/kinetics/kineticfun.py", line 481, in run_TS_overall_calc
status = termination_status(shell_opt)
File "/work/westgroup/harris.se/autoscience/autoscience_workflow/workflow/scripts/kinetics/kineticfun.py", line 158, in termination_status
with open(log_file, 'rb') as f:
FileNotFoundError: [Errno 2] No such file or directory: '/work/westgroup/harris.se/autoscience/autoscience/butane/dft/kinetics/reaction_1688/shell/fwd_ts_0056.log'
The text was updated successfully, but these errors were encountered:
added temporary workaround to autoscience_workflow/workflow/scripts/kinetics/kineticfun.py:480
if not os.path.exists(shell_opt):
print(f'WHY does it think this shell log should exist??? {shell_opt}')
with open(logfile, 'a') as f:
f.write(f'WHY does it think this shell log should exist??? {shell_opt}')
continue
The text was updated successfully, but these errors were encountered: