Santeri Aikonen's repositories
Bpop
A very simple Boltzmann population calculator for user supplied energy values
Language:PythonMIT000
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Language:PythonMIT000
rspgrp_summit
A collection of submission scripts and other automation tools for use on the Summit HPC cluster by members of the Paton group
Language:Python000