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.
pip install mcu
conda install -c hqp mcu
- 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.
- Installation and tutorials can be found here
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).
- Hung Pham
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.
This project is licensed under the Apache License - see the LICENSE file for details
We would like to thank the contributors and the open-source community for their valuable contributions and support.