SubmitProcess class

class AaronTools.job_control.SubmitProcess(fname, walltime, processors, memory, template=None)

class for submitting jobs to the queue

Attributes:

  • name - name of job and input file minus the extension

  • exe - type of input file (com, in, inp)

  • directory - directory the input file is in

  • walltime - allocated walltime in hours

  • processors - allocated processors

  • memory - allocated memory in GB

  • template - template job file

__init__(fname, walltime, processors, memory, template=None)
Parameters:

  • fname (str) – path to input file (e.g. /home/CoolUser/CoolStuff/neat.com

  • walltime (int|str) – walltime in hours

  • processors (int|str) – allocated processors

  • memory (int|str) – allocated memory in GB

  • template (str) – path to template file; if template is None, will look for Psi4_template.job, ORCA_template.job, Gaussian_template.job, etc. (depending on extension on fname)

static unfinished_jobs_in_dir(directory, retry=True)
Parameters:

  • directory (str) – directory path

  • retry (bool) – if there’s an error while checking the queue, sleep 300s and try again

Returns:

jobids for jobs in directory

Return type:

list(str) of jobids in directory

submit(wait=False, quiet=True, **opts)

submit job to the queue

Parameters:

  • wait (bool|int) – do not leave the function until ALL jobs in the directory finish (polled every 5 minutes if ‘wait=True’ or every ‘wait’ seconds if ‘wait’ is int)

  • quiet (bool) – print output from submission to queue

  • opts (dict) – used to render template; keys are template variables (e.g. exec_memory) and values are the corresponding values

set_template(filename)

sets job template to filename

AARONLIB directories are searched