Gaussian-Submitter

Builds a PBS or an SBATCH script to run Gaussian on the Hyak Ikt and Mox clusters

About

This program will aid in the submission of Gaussian calculations to the Ikt and Mox clusters. The script will ask questions about the calculation to help set up the .pbs or .sh scripts. It will check for the types of nodes available to set appropriate defaults and it will read your input file to check for potential issues if using the STF allocation.

Usage

gaussian-sub.py input.com

gaussian-sub.py input.gjf

or

python gaussian-sub.py input.com

python gaussian-sub.py input.gjf