Welcome to pyssianutils documentation!
This project is a repository of command-line tools developed using pyssian to facilitate the everyday tasks of a computational chemist using Gaussian. From generating slurm scripts to run all calculations in a certain folder to more sofisticated ways of generating and running gaussian input files, extracting information from the calculations or even plotting that information.
Warning
pyssian (and therefore pyssianutils) work on the basis that your gaussian
input files have the additional printout requested. In other words, the
command line section of your gaussian input file MUST start with
#p otherwise pyssian (and therefore pyssianutils) will be able to
parse and extract the data from your gaussian output files. If the userbase
of pyssian and pyssianutils grows and it is requested, we are more than happy
to adapt it to be able to handle the case where gaussian input files did not
have the additional printout.
Contents
Quick Start
Main Utils
Python API