In case of bugs and feature improvements, you are welcome to create a new issue on the github repo. You are also welcome to fix a bug or implement a feature.

Any other questions or suggestions are welcome, please contact us.

atomrdf welcomes and appreciates contribution and extension to the module. Rather than local modifications, we request that the modifications be submitted through a pull request, so that the module can be continuously improved.

Reporting and fixing bugs#

In case a bug is found in the module, it can be reported on the issues page of the repository. Once a bug is reported, the status can once again monitored on the issues page. Additionally, you are of course very welcome to fix any existing bugs.

New features#

If you have an idea for new feature, you can submit a feature idea through the issues page of the repository. As much as information as you can provide about the new feauture would be greatly helpful. Additionally, you could also work on feature requests already on the issues page. The following instructions will help you get started with local feature development.

Setting up local environment#

  1. The first step is to fork atomrdf. A detailed tutorial on forking can be found here. After forking, clone the repository to your local machine.

  2. We recommend creating a virtual environment to test new features or improvements to features. See this link for help on managing environments.

  3. Once the environment is set up, you can create a new branch for your feature by git checkout -b new_feauture.

  4. Now implement the necessary feature.

  5. Once done, you can reinstall atomrdf by pip install .. After that please make sure that the existing tests work by running pytest tests/ from the main module folder.

  6. If the tests work, you are almost done! If the new feature is not covered in existing tests, you can to write a new test in the tests folder. atomrdf uses pytest for tests. This link will help you get started.

  7. Add the necessary docstrings for the new functions implemented. atomrdf uses the numpy docstring format for documentation.

  8. Bonus task: Set up few examples that document how the feature works in the docs folder and link it to the examples section.

  9. Final step - Submit a pull request through github. Before you submit, please make sure that the new feature is documented and has tests. Once the request is submitted, automated tests would be done. If all tests are successful, your feauture will be incorporated to calphy and your contributions will be credited.

If you have trouble with any of the steps, or you need help, please send an email and we will be happy to help!