Skip to content

CONTRIBUTING.md

Latest commit

 

History

History
77 lines (56 loc) · 3.17 KB

CONTRIBUTING.md

File metadata and controls

77 lines (56 loc) · 3.17 KB
Raw

Contributing guidelines

Table of Contents

  1. Code of Conduct
  2. How Can I Contribute?
  3. Development Environment Setup
  4. Coding Style & Guidelines
  5. Getting Help

Code of Conduct

By participating in this project, you agree to maintain a respectful and welcoming environment for everyone. Please ensure that all communications in issues, pull requests, and discussions remain professional and collaborative.

How Can I Contribute?

Reporting Bugs

If you find a bug in the source code, you can help us by submitting an issue to our GitHub Repository. Even better, you can submit a Pull Request with a fix.

When filing an issue, please include:

  • A clear and descriptive title.
  • The version of CARE and Python you are using.
  • Your operating system (e.g., Ubuntu).
  • A minimal, reproducible example demonstrating the problem.
  • The exact error message or traceback, if applicable.

Suggesting Enhancements

If you have an idea for a new feature or an improvement to an existing workflow, please open an issue first to discuss it with the maintainers. This ensures your idea aligns with the project's scope before you spend time writing code.

Pull Requests

The process for submitting a Pull Request (PR) is as follows:

  1. Fork the repo and create your branch from main.
  2. Implement your feature or bug fix.
  3. Test your changes thoroughly. Ensure that existing tests pass and write new tests for any new functionality.
  4. Document your code. If you've added a new feature, update the relevant documentation and include Python docstrings.
  5. Ensure the test suite passes before opening the PR.
  6. Issue the PR! Provide a clear description of the problem you are solving and the solution you have implemented.

Development Environment Setup

To set up your local development environment:

  1. Fork the repository on GitHub.
  2. Clone your fork locally: 
    git clone https://github.com/YOUR_USERNAME/care.git
cd care
  3. Create a virtual environment (using venv or conda): 
    python3 -m venv venv
source venv/bin/activate
  4. Install the package in editable mode along with development dependencies and optional ML evaluation dependencies: 
    pip install -e .[dev,fairchemv2]  # example for installing with FairChemV2 ML evaluator

Coding Style & Guidelines

  • Language: Python 3.12.
  • Style: Please adhere to PEP 8 guidelines. We recommend using tools like black and flake8 for formatting and linting.
  • Typing: Use Python type hints where possible to make the codebase more readable and maintainable.
  • Docstrings: Use consistent docstrings (e.g., Sphinx/NumPy style) for all new modules, classes, and functions.

Getting Help

If you have any questions regarding the codebase, the contribution process, or microkinetic modeling workflows within the framework, feel free to reach out via GitHub Issues.

Thank you for your contributions!