Contributing

chemistry_tools uses tox to automate testing and packaging, and pre-commit to maintain code quality.

Install pre-commit with pip and install the git hook:

python -m pip install pre-commit
pre-commit install

Coding style

formate is used for code formatting.

It can be run manually via pre-commit:

pre-commit run formate -a

Or, to run the complete autoformatting suite:

pre-commit run -a

Automated tests

Tests are run with tox and pytest. To run tests for a specific Python version, such as Python 3.6:

tox -e py36

To run tests for all Python versions, simply run:

tox

Type Annotations

Type annotations are checked using mypy. Run mypy using tox:

tox -e mypy

Build documentation locally

The documentation is powered by Sphinx. A local copy of the documentation can be built with tox:

tox -e docs