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Asparagus Documentation
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This is the documentation of the Asparagus project. Asparagus is a python package that allows you to create a machine learning
potential energy surface from sampling to production.

.. image:: logo_low.png
   :align: center
   :alt: Asparagus Logo


.. toctree::
    :maxdepth: 1
    :caption: Contents:

    installation
    tutorial
    config_file
    about
    contribute
    api
    example

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Installation
------------
Please check out the :doc:`installation` section for further information.

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Getting Started
---------------

Please check the :doc:`tutorial` or :doc:`example` section

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Configuration File
--------------------

Check out the :doc:`config_file` section for further information.

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Api Documentation
-----------------

:doc:`api`

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About
-----------------

Please check out the :doc:`about` section for further information.

.. note::

   This project is under active development.

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How to cite
-----------------


If you find this work useful in your research, please cite it as: 

.. code-block:: latex

      @article{asparagus_cpc,
               title = {Asparagus: A toolkit for autonomous, user-guided construction of machine-learned potential energy surfaces},
               author = {Kai Töpfer and Luis Itza Vazquez-Salazar and Markus Meuwly},
               journal = {Computer Physics Communications},
               volume = {308},
               pages = {109446},
               year = {2025},
               issn = {0010-4655},
               doi = {https://doi.org/10.1016/j.cpc.2024.109446},
               url = {https://www.sciencedirect.com/science/article/pii/S0010465524003692},
               keywords = {Machine learning, Neural networks, Potential energy surfaces},
              }