wxPython application for interactively investigating Simple Hückel Molecular Orbital (SHMO) systems.
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orbis
.gitignore
LICENSE.txt
README.rst
setup.cfg
setup.py

README.rst

Orbis

Orbis is a wxPython application for interactively investigating simple Hückel systems.

You can draw molecules using the sketchpad and have the following parameters for the system calculated:

  • Eigen energies/eigen vectors
  • Pi bond orders
  • charge densities
  • Atom-Atom polarizabilities
  • Atom-Bond polarizabilities

Installation

$ python setup.py install

Unit Tests

Unit tests are run using nose (including coverage):

$ python setup.py nosetests