Contribute

This document details the development lifecycle of Molfeat.

Setup a dev environment

First you'll need to fork and clone the repository. Once you have a local copy, install the dependencies. It is strongly recommended that you do so in a new conda environment.

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

Continuous Integration

MolFeat uses Github Actions to:

• Build and test molfeat.
• Check code formating the code: black.
• 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
mkdocs serve

Submitting Pull Requests

If you're considering a large code contribution to Molfeat, please open an issue first to get early feedback on the idea.

Once you think the code is ready to be reviewed, push it to your fork and open a pull request. We will assign a reviewer to your PR. For a change to be accepted all existing tests will need to still pass. We expect additional tests and documentation for any new features.

If you are developing a plugin for Molfeat, please refer to the corresponding section Extending Molfeat

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.