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maserasgroup-repo / pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Home Page:https://maserasgroup-repo.github.io/pyssian/

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Error with pyssian-asinput.py while reading an output to create an input with nprocs of 36

lmoranglez opened this issue · comments

commented

Hi,

This was the error that popped up when I executed the pyssian-asinput script. Fortunately, a new input was created (the script worked properly), but I wondered if this error is due to a needed update of the queues in the script.

Processing File TS34_adduct_2_Hcat6_conf2-3.out
Traceback (most recent call last):
File "/home/lmoran/Documents/VirtualEnvironment/python3/bin/pyssian-asinput.py", line 324, in
SubmitLines.append(submitline(item[1],args.software))
File "/home/lmoran/Documents/VirtualEnvironment/python3/bin/pyssian-asinput.py", line 128, in submitline
queue = QUEUES[nprocs]
KeyError: 36

Thanks,
Lucía

commented

That is correct it is a matter of updating the QUEUES variable. The input should be created but it is when it attempts to write the submit script that it fails. I'm closing the issue and moving it as a bug to the pyssian-utils repository.