This project contains a set of Python and shell scripts for generating and managing Torque job files. Their main focus is on Gaussian 09 calculations, but the general approach is broadly applicable.
The Python scripts to not use any modules outside of the core distribution as they are intended to run on a broad variety of environments. The scripts have been used with Python 2.4 - 2.7.
The two Python scripts, dihed.py and irc.py, create job files for performing dihedral
rotation and following internal reaction coordinates, respectively. This involves making
copies of a single Gaussian 09 frequency calculation checkpoint file and creating the
appropriate Gaussian 09 com files and Torque job files.
The com and job files are created based on template files. dihed.py uses comtpl and
jobtpl for its default com and job templates. irc.py uses irccomtpl and jobtpl for
its defaults. The template syntax is the built-in [Python template string style]
(http://docs.python.org/library/string.html#template-strings).
Both scripts use Python's OptionParser
library for parsing command-line options. The -h option will print a usage
description message.
The shell scripts are intended as examples of basic shell loops. run.sh loops through
the output of an ls command and range.sh loops through a given range of
integers. I do not know how recent bashs addition of the C-style for loop is, so
range.sh may not work in older environments.