materialsproject/crystaltoolkit repository overview

⁠Crystal Toolkit

Crystal Toolkit is not ready for the public yet! Please wait for a release announcement soon, thank you :-)

⁠Documentation

Documentation can be found at docs.crystaltoolkit.org⁠

⁠Team and Contribution Policy

The Crystal Toolkit Development Team⁠ includes:

• Matthew Horton⁠, lead
• François Chabbey⁠ for React components
• Jimmy Shen⁠ contributed pythreejs support, surface plotting, initial arrows/axes support, and various bug fixes
• Joey Montoya⁠ contributed Pourbaix component
• Shyam Dwaraknath⁠ for planned contributions for ellipsoid support and architectural design
• Donny Winston⁠, assisted by Tyler Huntington⁠, for helping embed Crystal Toolkit in a Django app
• Matt McDermott⁠ contributed phase diagram, X-ray Diffraction, X-ray Absorption Spectrum components
• Jason Munro⁠ contributed band structure component
• Stephen Weitzner⁠ contributed POV-Ray integration (in progress)
• Richard Tran⁠ for planned contribution of Wulff shape component

New contributors are welcome, please see our Code of Conduct.⁠ If you are a new contributor please modify this README in your Pull Request to add your name to the list.

⁠Future of This Repository

The Crystal Toolkit repo currently contains three major parts:

• An object-orientated Python framework for rendering materials science data based on the schema employed by the Materials Proejct
• A few custom Plotly Dash components (Simple3DSceneComponent, JSONComponent, GraphComponent)
• Some example apps using these components

It is likely the custom Plotly Dash components might be spun off into a separate repo at some point to reduce the complexity of the Crystal Toolkit repo itself.

⁠Acknowledgements

Thank you to all the authors and maintainers of the libraries Crystal Toolkit depends upon, and in particular pymatgen⁠ for crystallographic analysis and Dash from Plotly⁠ for their web app framework.

Thank you to the NERSC Spin⁠ service for hosting the app and for their technical support.

Cross-browser Testing Platform and Open Source <3 generously provided by Sauce Labs⁠

⁠Contact

Please contact @mkhorton with any queries or add an issue on the GitHub Issues⁠ page.