.. pyoptking documentation master file, created by
   sphinx-quickstart on Wed Jul 25 16:46:02 2018.
   You can adapt this file completely to your liking, but it should at least
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OptKing
=======
An Open-Source Geometry Optimizer For Molecules

.. image:: ../../media/optking.jpeg

.. toctree::
   :maxdepth: 1
   :hidden:

   optimizations
   options
   convergence
   molecule
   api
   coords

====


Documentation
=============

.. grid:: 3

   .. grid-item::

        .. card:: Getting Started
           :link: start
           :link-type: ref

           Installation instructions and examples.

   .. grid-item::

        .. card:: Options
           :link: options
           :link-type: ref

           Full list of options. Validation provided by Pydantic.

   .. grid-item::

        .. card:: Convergence
           :link: convergence
           :link-type: ref

           Explanation of convergence criteria and presets.

   .. grid-item::

       .. card:: API
          :link: api
          :link-type: ref

          Internal class and function documentation for developers.

   .. grid-item::
       .. card:: Molecules
          :link: molecules
          :link-type: ref

          Overview of the molecular system. See API for more details.

   .. grid-item::

      .. card:: Coordinates
         :link: coordinates
         :link-type: ref

         Overview of the coordinate types and constraining coordinates.

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

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