/Orbis

wxPython application for interactively investigating Simple Hückel Molecular Orbital (SHMO) systems.

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

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