Welcome to pysisyphus documentation!
======================================

`pysisyphus` is a software-suite for the exploration of potential energy surfaces in ground-
and **excited states**. It implements several methods to search for stationary points
(minima and first order saddle points) and the calculation of minimum energy paths by means
of IRC and Chain of States methods like Nudged Elastic Band and Growing String.
Furthermore it provides tools to easily analyze & modify geometries (aligning, translating,
**interpolating**, ...) and to visualize the calculation results/progress.

The required energies, gradients and hessians are calculated by calling external quantum chemistry codes. `pysisyphus` can also be used as a library to implement custom quantum chemistry workflows.

If any issues arise please open an issue_ and I'll see if it can be fixed and my time permits it.
Contrubtions are welcome, so feel free to submit a PR.

**This software is still work in progress. Use at your own risk. Also take a look at the** `license <https://github.com/eljost/pysisyphus/blob/master/LICENSE>`_

.. _license: https://github.com/eljost/pysisyphus/blob/master/LICENSE
.. _issue: https://github.com/eljost/pysisyphus/issues

.. toctree::
   :maxdepth: 4
   :numbered:
   :caption: Contents:

   overview.rst
   installation.rst
   nix.rst
   worked_example.rst
   coordinate_systems.rst
   calculators.rst
   min_optimization.rst
   microiterations.rst
   scans.rst
   es_optimization.rst
   chainofstates.rst
   tsoptimization.rst
   irc.rst
   plotting.rst
   diabatization.rst
   marcusdim.rst
   api/modules.rst

.. comments below
   pysistrj.rst

Indices and tables
==================

.. * :ref:`genindex`
* :ref:`search`