Welcome to PyGauss’s documentation!¶
| 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 |
PyGauss is designed to be an API for examining one or more input/output files from a Gaussian quantum chemical computation, providing functionality to assess molecular geometry and electronic distribution both visually and quantitatively.
It is built on top of the cclib/chemview/chemlab suite of packages and python scientific stack and 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
- Reproducible analysis
- Extensible analysis