Welcome to PyGauss!

Author Chris Sewell
Project Page https://github.com/chrisjsewell/PyGauss
Conda Distro https://conda.binstar.org/cjs14
PyPi Distro https://pypi.python.org/pypi/pygauss
Communication pygauss@googlegroups.com

PyGauss is intended as an interactive tool for supporting the lifecycle of a computational molecular chemistry investigation. From visual and analytical exploration, through to documentation and publication.

Intitally PyGauss has been designed for the purpose of examining one or more Gaussian quantum chemical computations, both geometrically and electronically. It is built on top of the cclib/chemview/chemlab suite of packages and python scientific stack though, and so should be extensible to other types of computational chemical analysis. PyGauss is primarily designed to be used interactively in the IPython Notebook.

As shown in the examples, a molecular optimisation can be assesed individually (much like in gaussview), but also as part of a group. The advantages of this package are then:

  • Faster, more efficient analysis
  • Extensible analysis
  • Reproducible analysis


Pygauss is released under the GNU GPLv3 and its main developer is Chris Sewell.