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Contributing

Thanks for your interest in contributing to ReaxKit. This guide explains how to propose changes, set up a dev environment, run tests, and update docs.

Code of Conduct

Please be respectful and constructive in all project interactions.

How to Contribute

Before coding, open an issue describing: - what you want to change - why it is needed - how you plan to implement it

2) Fork and clone

git clone https://github.com/ali-m-dinani/reaxkit.git
cd reaxkit

3) Create a branch

git checkout -b <branch-name>

4) Install for development

pip install -e .

If available:

pip install -e ".[dev]"

5) Make focused changes

  • one feature/fix per PR
  • avoid unrelated formatting-only edits

6) Run tests

pytest

Add/update tests for your change whenever possible.

7) Commit and push

git add .
git commit -m "Short summary of change"
git push origin <branch-name>

8) Open a pull request

Include: - what changed - why it changed - how to test it (commands + sample inputs)

What You Can Contribute

  • Analyzers: analysis tasks and derived quantities (src/reaxkit/analysis/)
  • Workflows / CLI: user-facing commands (src/reaxkit/workflows/)
  • Docs: guides, references, API pages (docs/)
  • Examples: runnable scripts and minimal datasets (docs/examples/)
  • Bug reports: minimal reproduction + logs + expected behavior

Contribution Guidelines

Code style and structure

  • [ ] Docstrings: follow Docstring Inclusion Rules.

  • [ ] Code placement

    1. If analyzer logic becomes generic/reusable, move it to utils/.
    2. If a utility becomes domain-specific, move it to analysis/ or a focused submodule.

  • [ ] Workflow boundaries: workflows orchestrate only, while parsing belongs to handlers, and computational logic belongs to analyzers.

  • [ ] Workflow command registration

    1. Register new/updated commands in CLI routing registries under src/reaxkit/core/registry/ (analysis/generator routing as appropriate).
    2. Update workflow metadata maps under src/reaxkit/workflows/data/ when needed.

Before submitting a PR

  • [ ] If you want to include some figures to the docs, please follow the instructions in this guide.
  • [ ] The change has a clear purpose and is explained in the PR.
  • [ ] Tests are added/updated where applicable.

Getting Help

If you are blocked: - open an issue with error details, OS, Python version, and minimal inputs - include the exact command and observed output

You can also contact: Dinani@psu.edu.