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CONTRIBUTING.md

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Contributing to Learn Molecular Simulations with Python

How to Contribute

1. Raise an Issue First

Before making any changes or submitting a pull request (PR), please open an issue to discuss the proposed changes or features. This helps us ensure that:

  • Your idea aligns with the project’s goals.
  • There is no duplicate effort by other contributors.
  • We can provide feedback or suggestions before you start working.

You can open an issue by clicking here.

2. Fork the Repository

After your issue has been discussed and agreed upon, you can fork the repository and start working on your changes.

3. Write Clear, Concise Commit Messages

Each commit message should clearly describe what changes were made and why. This helps maintain a clean and understandable project history.

4. Submit a Pull Request (PR)

Once you've made your changes:

  • Push your changes to your fork.
  • Submit a PR to the main repository.

5. Passing Tests is Mandatory

Only PRs that pass all tests will be merged into the main branch. Please ensure that your code passes all existing tests from the tests/ folder.

The tests/ folder contains a series of tests for the Python code written in the documentation. In short, the Python code is extracted from the documentation. Only the Python script written in between labels similar to label:: start_myfile_class will be converted to the code. This is used to ensuring that the code from the documentation is always valid as well as up to date.

6. Code Review

Your PR will undergo a code review. Feedback will be provided, and some revisions may be requested. Once all issues are addressed and all tests pass, your PR will be merged.