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Contributing to chemfiles

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

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 chemfiles is to use it and advertise it to other potential users. Other than that, you can help with:

  • the documentation: correcting typos, improving the sentences to make things more clear;
  • bug fixes and improvement to existing C++ code;
  • implementing new formats;
  • improving the C interface;
  • and many more …

All these contributions are very welcome. We accept contributions either via Github pull request (have a look here for Github model of pull request); or you can send patches by email at luthaf@luthaf.fr.

If you want to work on the code and pick something easy to get started, have a look at the easy 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 chemfiles, 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 chemfiles;
  • Create a local branch;
  • Add code / correct typos / ...;
    • Add new tests with your code;
    • Add documentation for your code;
  • Check that the tests still pass;
  • Push to Github;
  • Create a Pull-Request;
  • Discuss your changes with the reviewers;
  • Have your code merged in chemfiles
  • 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 chemfiles, and then clone and build your fork locally by running:

git clone https://github.com/<YOUR USERNAME>/chemfiles
cd chemfiles
mkdir build
cd build
cmake ..
make

Then create a new branch for your changes

git checkout -b <new-branch>

Do your changes, containing the documentation (in doc) and associated unit tests (in tests) for new code.

Then, run all the test and check that they still pass:

cmake -DCHFL_BUILD_TESTS=ON .
make
ctest

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

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