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Contributing.md

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Contributing to chemfiles

🎉 First off, thanks for taking the time to contribute to chemiscope! 🎉

If you want to contribute but feel a bit lost, do not hesitate to contact us and ask your questions! We will happily mentor you through your first contributions.

Area of contributions

The first and best way to contribute to chemiscope is to use it and advertise it to other potential users. Other than that, you can help with:

  • documentation: correcting typos, making various documentation clearer;
  • bug fixes and improvements to existing code;
  • and many more …

All these contributions are very welcome. We accept contributions via Github pull request (have a look here for Github model of pull request). If you want to work on the code and pick something easy to get started, have a look at the first good issues.

Bug reports and feature requests

Bug and feature requests should be reported as Github issue. For bugs, you should provide information so that we can reproduce it: what did you try? What did you expect? What happened instead? Please provide any useful code snippet or input file with your bug report.

If you want to add a new feature to chemiscope, please create an issue so that we can discuss it, and you have more chances to see your changes incorporated.

Code contribution check-list

Every item in this list is explained in the next section

  • Fork chemiscope;
  • Create a local branch;
  • Add code / correct typos / ...;
  • Check that the code passes lint checks;
  • Push to Github;
  • Create a Pull Request;
  • Discuss your changes with the reviewers;
  • Have your code merged
  • Celebrate! 🎉 🍰 🎉

Contribution tutorial

In this small tutorial, you should replace <angle brackets> as needed. If anything is unclear, please ask for clarifications! There are no dumb questions.

Start by forking chemiscope, and then clone and start a development server for your fork by running:

git clone https://github.com/<YOUR USERNAME>/chemiscope
cd chemiscope
npm install
npm start

Then create a new branch for your changes

git checkout -b <new-branch>

Implement your changes, including the documentation (in docs) for new code. You can then navigate to http://localhost:8080 to interact with the code and check that everything works as expected. It is always a good idea to check that your code is working with multiple browsers (Chrome, Firefox, Edge, Safari).

Run tests and lints (we use eslint and prettier to ensure a consistent coding style):

# JavaScript tests & linting
npm test
# Python tests & linting
tox

We suggest that you configure your code editor to automatically re-format the code when you save the files. There are prettier plugins for most editors, see the "Editor Support" section of the prettier website. If you want to manually format your files, you can use

npx prettier --write <path/to/the/files>

Finally, you can push your code to Github, and create a Pull Request to the lab-cosmo/chemiscope repository.

git commit  # ask for help if you don't know how to use git
git push -u origin <new-branch>