Welcome to gauNEGF's Documentation
================================

gauNEGF is a Python package for performing Non-Equilibrium Green's Function (NEGF) calculations with the Gaussian python interface.

.. note::
   This documentation assumes familiarity with quantum chemistry and DFT concepts. For background theory, see the Theory Guide section.

Getting Started
==============

To get started with gauNEGF:

1. Install the package using pip:

   .. code-block:: bash

      pip install -e .

2. Check out the :doc:`examples/index` for practical tutorials
3. Read the :doc:`theory/index` for theoretical background
4. Browse the :doc:`api/index` for detailed function documentation

Documentation Contents
====================

.. toctree::
   :maxdepth: 1
   :caption: User Guide

   installation
   quickstart

.. toctree::
   :maxdepth: 2
   :caption: Theory Guide

   theory/index

.. toctree::
   :maxdepth: 2
   :caption: Examples

   examples/index

.. toctree::
   :maxdepth: 2
   :caption: API Reference

   api/index

.. toctree::
   :maxdepth: 1
   :caption: Development

   contributing

Contributing
===========

We welcome contributions! Please see our `Github Repository <https://github.com/wliverno/GauNEGF>`_ for guidelines.

Indices and Tables
================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`