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Contributing to expanded-naturalproduct-chemspace

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

You can contribute in many ways:

Types of Contributions

Report Bugs

Report bugs at https://github.com/pamrein/expanded-naturalproduct-chemspace/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 a fix for 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

Cookiecutter PyPackage could always use more documentation, whether as part of the official docs, in 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/pamrein/expanded-naturalproduct-chemspace/issues.

If you are proposing a new 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 expanded-naturalproduct-chemspace for local development. Please note this documentation assumes you already have poetry and Git installed and ready to go.

  1. Fork the expanded-naturalproduct-chemspace repo on GitHub.

  2. Clone your fork locally:

cd <directory_in_which_repo_should_be_created>
git clone [email protected]:YOUR_NAME/expanded-naturalproduct-chemspace.git
  1. Now we need to install the environment. Navigate into the directory
cd expanded-naturalproduct-chemspace

If you are using pyenv, select a version to use locally. (See installed versions with pyenv versions)

pyenv local <x.y.z>

Then, install and activate the environment with:

poetry install
poetry shell
  1. Install pre-commit to run linters/formatters at commit time:
poetry run pre-commit install
  1. Create a branch for local development:
git checkout -b name-of-your-bugfix-or-feature

Now you can make your changes locally.

  1. Don't forget to add test cases for your added functionality to the tests directory.

  2. When you're done making changes, check that your changes pass the formatting tests.

make check

Now, validate that all unit tests are passing:

make test
  1. Before raising a pull request you should also run tox. This will run the tests across different versions of Python:
tox

This requires you to have multiple versions of python installed. This step is also triggered in the CI/CD pipeline, so you could also choose to skip this step locally.

  1. Commit your changes and push your branch to GitHub:
git add .
git commit -m "Your detailed description of your changes."
git push origin name-of-your-bugfix-or-feature
  1. Submit a pull request through the GitHub website.

Pull Request Guidelines

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

  1. The pull request should include tests.

  2. If the pull request adds functionality, the docs should be updated. Put your new functionality into a function with a docstring, and add the feature to the list in README.md.