usage: jobSubmit.py [-h] [-d SECTION] [-j TEMPLATE] [-p PROCESSORS]
[-m MEMORY] [-t TIME] [-wl] [-we]
input file [input file ...]
submit a QM computation to the queue
positional arguments:
input file a Psi4, ORCA, or Gaussian input file
optional arguments:
-h, --help show this help message and exit
-d SECTION, --config-default SECTION
use memory, processors, walltime, and template from
the specified seciton of the AaronTools config
-j TEMPLATE, --job-template TEMPLATE
template job template file (i.e. for `qsub`, `bsub`, or `sbatch`)
-p PROCESSORS, --processors PROCESSORS
number of processors
Default: 4
-m MEMORY, --memory MEMORY
memory in GB
Default: 8
-t TIME, --walltime TIME
walltime in hours
Default: 12
-wl, --wait-last wait for the last job to finish before exiting
-we, --wait-each wait for each job to finish before submitting the next