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 any job in the directory finishes (polled every 5 minutes or ‘wait’ seconds)
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