Contribute

The below documents the development lifecycle of Datamol.

Setup a dev environment

conda create -n datamol
conda activate datamol

mamba env update -f env.yml

conda deactivate && conda activate datamol
pip install -e .

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 master 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 master 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.
  • Add a new release on the GH repo associated with the git tag.