This file contains utilities for extracting data from GAMESSUS output files (.log or .out). Current capabilities:
- Read data from potential energy surface calculations. Once data is loaded into a GamessSurf object it can be plotted with the simple
.plot()extension. 2-D surfaces are plotted as live 3-D projections using k3d-jupyter. 1-D surfaces are plotted in a 2-D plot using pandas and matplotlib.
Try it in 
Test GamessUSReader.ipynb
contains examples.
To use have the file GamessUSReader.py in the current working directory. You also need jupyter, numpy, k3d, pandas and matplotlib modules installed.
Installing the modules in your virtual environment is best done using pip:
pip intall -U jupyter numpy pandas k3d matplotlib
Examples
