Contribute¶

Thank you for your interest in contributing to molfeat-hype! As part of the molfeat community, we welcome all contributions, including code, documentation, and other forms of support. However you choose to contribute, please be mindful and respect our code of conduct.

Ways to contribute¶

You can contribute to molfeat-hype in several ways:

Fix existing code issues.
Submit issues related to bugs or new features.
Suggest or implement new featurizers.
Improve existing documentation or add new tutorials.

For a more detailed description of the development lifecycle, please refer to the rest of this document.

Setting up a development environment¶

To get started, fork and clone the repository, then install the dependencies. It is strongly recommended that you do so in a new conda environment:

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

Continuous Integration¶

molfeat-hype uses Github Actions to:

Build and test the code.
Check code formatting using black.
Build and deploy documentation for each commit and tag.

Running tests¶

You can run the tests with:

pytest

Building the documentation¶

To build and serve the documentation locally, run:

mkdocs serve

Submitting pull requests¶

If you're considering a large code contribution, 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. A code owner or maintainer will review your PR and give you feedback.