search

sevyharris / autoscience_workflow1

Snakemake workflow for Autoscience n-heptane model
MIT License
0 stars 0 forks source link

Wrong number of shell TS files assumed during overall calc #10

Open sevyharris opened 2 years ago

sevyharris commented 2 years ago 
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'
sevyharris commented 2 years ago

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