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Development
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This page contains some pointers for people looking to develop the ChemFit package.


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Installation
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To ease development, check out the git repository and perform an editable install

.. code-block:: bash

    git clone git@github.com:MSallermann/ChemFit.git
    pip install -e ChemFit


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Running the unit tests
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Make sure ``pytest`` is installed. To run the unit tests, run the following from the repository root

.. code-block:: bash

    pytest .


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Building the documentation
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Make sure to install the Sphinx dependencies. You can do so by specifying the ``[build_docs]`` tag in the pip install (see below), but *don't forget the quotation marks*.

.. code-block:: bash

    pip install -e "chemfit[build_docs]"


Then you can build the documentation by invoking the following from the repository root

.. code-block:: bash

    sphinx-apidoc -o ./docs/src/api ./src/chemfit
    sphinx-autobuild -M html ./docs ./docs/build


Alternatively, use the ``build_docs.sh`` script.