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.
Datamol uses Github Actions to:
- Build and test
- Multiple combinations of OS, Python and RDKit versions are tested.
- Check the code:
- Formatting with
- Static type check with
- Documentation: build and deploy the documentation on
mainand for every new git tag.
Build the documentation¶
You can build and serve the documentation locally with:
# Build and serve the doc mike serve
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:
- Bump and release new version:
- Releasing a new version will do the following things in that order:
- Bump the version number in
- Add a git tag.
- Push the git tag.
- Add a new release on the GH repo associated with the git tag.