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Receiving KeyError: 3
during ARC Restart
#632
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When the error occurs, the following information is applicable:
As you can see, there is only one conformer in the job dict whilst there are multiple in the running jobs. This is occuring during the updating of the restart_dict and saving of the restart.yml file |
To add to this, all the conformer folders do exist, and conformer0 is the only one incomplete, as it is still running. So it appears there is a logic issue. Possibly when the script errors, all conformers were running, but since the restart, the conformer jobs have completed (except for conformer0) and thus, the error? |
My current understanding: In the
As we can see,if the 'conformers' value in the species_dict[label] is larger than one, the self.job_dict[label]['conformers'] is reset. Then, it will enumerate through the species_dict[label].conformers, getting each conformer at one of time. However, during the enumeration loop - it will run the function
Now, in this function, it will append the first iteration of the
And the issue occurs here. It will attempt to run through the all the conformers from the |
Describe the bug
After the error received in #631, I attempted an
arcrestart
and get the following errorAttached is the restart file.
restart.zip
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