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GoodVibes
Overview
GoodVibes is a Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent.
Version 2.0.1 is installed on the CSF. It uses Anaconda Python 2.5.0 which provides Python 2.7.11.
Restrictions on use
Details of the licence, restrictions, links to licence docs etc
There are no restrictions on access this software on the CSF. It is released under the MIT license and all usage should adhere to this license.
Set up procedure
To access the software you must first load the modulefile:
module load apps/gcc/python-packages/anaconda-2.5.0/goodvibes/2.0.1
This will load automatically the anaconda python modulefile for you.
Running the application
Please do not run GoodVibes on the login node. Jobs should be submitted to the compute nodes via batch.
You may run the following on the login node to see the flags/options that the application accepts:
GoodVibes.py -h
Serial batch job submission
Make sure you have the modulefile loaded then create a batch submission script, for example:
#!/bin/bash #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -V # Job will inherit current environment settings GoodVibes.py options input1 input2 ... # # Input files are the files generate by Gaussian
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Further info
Updates
None.