Job submission fails based on job name

[utf]

Trying to run the elastic workflow in atomate2 using jobflow-remote, the elastic relax jobs fail upon submission because the job name contains the character "/". E.g., elastic relax 1/12.

The error from qsub is:

qsub: illegal -N value

[gpetretto]

Thanks for reporting this. This usually works with slurm and, given that you mention qsub, I suppose you are working with PBS. And indeed it seems that PBS does not like / in the name of the job.
Fireworks make a stricter sanitization of the job name: https://github.com/materialsproject/fireworks/blob/a5ec954695fbd29accda93431e95e4c2e847fd9b/fireworks/utilities/fw_utilities.py#L187. However, from a quick test, PBS does not like ( and ) as well, that are instead allowed in fireworks.
I thought that it would be nice to have the name of the Job in the queue, but based on this I am wondering if it worth the risk of errors like this coming up with sanitization. Maybe using f"JF_{db_id}" as a name for the job in the queue would be a better choice? Or even JF_job? What do you think?

(In case you need a quick fix to keep running, you can modify this portion of the code locally to sanitize the name: https://github.com/Matgenix/jobflow-remote/blob/develop/src/jobflow_remote/remote/queue.py#L15)

[utf]

I also like having the name of the job in the queue. I wonder if the sanitation just extracts all alphanumeric characters only? This could potentially be achieved with a regular expression?

Thanks for the hint about keeping things running. I ended up just modifying the workflow in atomate2 locally, but this would have indeed been nicer.

[gpetretto]

Only alphanumeric characters, plus maybe _ would be an option. In this case you would get something like elastic_relax_112, So maybe replacing any charater which is not alphanumeric with _ would make it more readable. This would probably be better looking than JF_2571. However, an additional point that I have seen is handled in FW and not in jobflow-remote is the maximum length of the name: https://github.com/materialsproject/fireworks/blob/a5ec954695fbd29accda93431e95e4c2e847fd9b/fireworks/queue/queue_launcher.py#L98
I suppose this could be a configuration option (as in FW), but not sure if it worth having it.

So, summarizing I think the options could be:

• sanitized job name (only alphanumeric + _. All other characters either removed or converted to _), plus an option for max length (or a reasonably low constant number?)
• f"JF_{db_id}". I suppose this would be fine up to billions of jobs without the need to limit the name length.
• JF_job