Contributing¶

Contributions are welcome, and they are greatly appreciated! Every little bit helps, and credit will always be given.

Types of Contributions¶

Report Bugs¶

Report bugs at https://github.com/UBC-MDS/chembox/issues

If you are reporting a bug, please include:

Your operating system name and version.
Any details about your local setup that might be helpful in troubleshooting.
Detailed steps to reproduce the bug.

Fix Bugs¶

Look through the GitHub issues for bugs. Anything tagged with “bug” and “help wanted” is open to whoever wants to implement it.

Implement Features¶

Look through the GitHub issues for features. Anything tagged with “enhancement” and “help wanted” is open to whoever wants to implement it.

Write Documentation¶

You can never have enough documentation! Please feel free to contribute to any part of the documentation, such as the official docs, docstrings, or even on the web in blog posts, articles, and such.

Submit Feedback¶

The best way to send feedback is to file an issue at https://github.com/UBC-MDS/chembox/issues

If you are proposing a feature:

Explain in detail how it would work.
Keep the scope as narrow as possible, to make it easier to implement.
Remember that this is a volunteer-driven project, and that contributions are welcome :)

Get Started!¶

Ready to contribute? Here’s how to set up chembox for local development.

Fork the chembox repo on GitHub.

Clone your fork locally:

git clone git@github.com:your_name_here/chembox.git

Install chembox using poetry:
```
cd chembox/
$ poetry install
```
Use git (or similar) to create a branch for local development and make your changes:
```
$ git checkout -b name-of-your-bugfix-or-feature
```
When you’re done making changes, check that your changes conform to any code formatting requirements and pass any tests.
```
poetry run pytest
```

Commit your changes and open a pull request.

git add .
git commit -m "Your detailed description of your changes."
git push origin name-of-your-bugfix-or-feature

Pull Request Guidelines¶

Before you submit a pull request, check that it meets these guidelines:

The pull request should include additional tests if appropriate.
If the pull request adds functionality, the docs should be updated, including adding a description of a new function in the README.md.
The pull request should work for all currently supported operating systems and versions of Python (3.9). Check https://github.com/UBC-MDS/chembox/pulls and make sure that the tests pass for all supported Python versions.

Tips¶

To run a subset of tests:

py.test tests.test_chembox

Deploying¶

A reminder for the maintainers on how to deploy:

Ensure the following secrets are recorded on GitHub:

CODECOV_TOKEN
PYPI_USERNAME
PYPI_PASSWORD

GitHub Actions should build and deploy to testPyPI when a pull request is merged into master.

Code of Conduct¶

Please note that the chembox project is released with a Code of Conduct. By contributing to this project you agree to abide by its terms.