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ICAMS / calphy

A Python library and command line interface for automated free energy calculations
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Slurm scheduler does not work: KeyError: 'queuename' #140

Closed stefanhiemer closed 3 months ago

stefanhiemer commented 3 months ago

Hi there,

when trying to use calphy with conda on our cluster it fails with the attached error message. error_message.txt

The problem is that in scheduler.py: the dictionary for the queueoptions in line 91 is not initialized with the queue name which causes then an error when trying to write out the different Slurm options in the lines following 126 as you try to call a key that has never existed. Please have a look at the pull requests to check whether you like the fix. Please check before on your cluster as well as to my experience cluster configs can be wildly different and the cluster on which I tested is fairly old.

Regards Stefan

srmnitc commented 3 months ago

I did receive this issue, and I have now merged in your PR.

srmnitc commented 3 months ago

Thanks a lot for the fix!