Contribute

The below documents the development lifecycle of Datamol.

Setup a dev environment

mamba env create -n datamol -f env.yml
conda activate datamol
pip install -e .

Setup a dev environment with dev container

This repository is setup to use dev container. You can use it locally with VSCode or any editor supporting dev containers as well as on GitHub Codespaces.

The env is based on the Micromamba Docker image.

Continuous Integration

Datamol uses Github Actions to:

• Build and test datamol.
  • Multiple combinations of OS, Python and RDKit versions are tested.
• Check the code:
  • Formatting with black.
  • Static type check with mypy.
• Documentation: build and deploy the documentation on main and for every new git tag.

Run tests

pytest

Build the documentation

You can build and serve the documentation locally with:

# Build and serve the doc
mike serve

Multi-versionning

The doc is built for eash push on main and every git tags using mike. Everything is automated using Github Actions. Please refer to the official mike's documentation for the details.

Release a new version

• Run check: rever check.
• Bump and release new version: rever VERSION_NUMBER.
• Releasing a new version will do the following things in that order:
  • Update AUTHORS.rst.
  • Update CHANGELOG.rst.
  • Bump the version number in setup.py and _version.py.
  • Add a git tag.
  • Push the git tag.
  • Then a GH Action will upload a new release on the GH repo associated with the git tag and push the package to PyPi.