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Whether you are reporting a bug, proposing a new feature, or writing code that will be integrated into MDPropTools, we want to make sure your contributions are appreciated and effective. Below are guidelines for contributing to this project.

🐛 Reporting Bugs

If you run into any problems using this package, please raise an issue on GitHub. When you are creating a bug report, please include as many details as possible, such as the version of the package, operating system, and Python version. Please also include a code sample that demonstrates the problem, along with all required files, e.g. LAMMPS trajectory or log files. The more detailed your bug report is, the faster we can resolve the issue.

🚀 Pull Requests

Below are some guidelines for contributing to this project:

  • Do not include issue numbers in the PR title.
  • Follow the Python style guide PEP 8.
  • Write meaningful commit messages.
  • Include comments in your code where necessary.
  • Write tests that cover the changes you have made. Coverage should remain high.
  • Write docstrings for all added functions and classes, using the Google style.

💬 Getting Help

If you have a question, or you would like to contact the developers, please reach out to us at [email protected].