Modeling and Crystallographic Utilities (mcu)

MCU is a comprehensive package for the analysis of periodic wavefunctions and crystallography. It is specifically designed to facilitate large-scale analysis and provide topological descriptions for periodic wavefunctions.

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Installation

Install with pip

pip install mcu

Install with conda (macOS)

conda install -c hqp mcu

Features:

• MCU provides support for various major periodic electronic structure codes, including VASP, Quantum Espresso, CRYSTAL, CP2K, and Wannier90.
• It offers a flexible syntax for orbital selection, making it easy to plot projected band structures and density of states (DOS).
• MCU also provides a convenient method for selecting orbitals and generating input (d3) files for CRYSTAL calculations. Projected DOS analysis using CRYSTAL has never been easier.

Documentation:

• Installation and tutorials can be found here

References

If you find mcu useful for your research, please consider citing the following:

Pham, H. Q. MCU: Modeling and Crystallographic Utilities, 2021 https://github.com/hungpham2017/mcu (accessed Jan, 18,
2021).

Authors

• Hung Pham

Contributing

Contributions are welcome! If you encounter any issues or have suggestions for improvements, please open an issue or submit a pull request. For major changes, please open an issue to discuss your ideas before proceeding.

License

This project is licensed under the Apache License - see the LICENSE file for details

Acknowledgments

We would like to thank the contributors and the open-source community for their valuable contributions and support.