Contributing

Bugs reports, feature requests and questions

Please use the Issue Tracker to report bugs or request new features. Contributions to extend this package are very welcome!

Development Setup

To set up a development environment:

git clone https://github.com/WMD-group/PDynA.git
cd PDynA
pip install -e ".[test]"

Running Tests

The test suite uses pytest. To run all tests:

pytest tests/ -v

To run tests with coverage reporting:

pytest tests/ -v --cov=pdyna --cov-report=term-missing

Continuous Integration

Pull requests are automatically tested using GitHub Actions. The CI pipeline:

• Runs the test suite on Python 3.9, 3.10, and 3.11

• Performs basic code linting with ruff

Please ensure all tests pass before submitting a pull request.

Code Style

• Follow PEP 8 guidelines for Python code

• Use descriptive variable and function names

• Add docstrings to new functions and classes