Development

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

Installation

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

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

Running the unit tests

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

pytest .

Building the documentation

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.

pip install -e "chemfit[build_docs]"

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

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

Alternatively, use the build_docs.sh script.