KSSOLV Toolbox is a MATLAB-based graphical tool designed to make running density functional theory (DFT) calculations provided by the Kohn-Sham Solver (KSSOLV) package easier and more intuitive. It helps researchers avoid writing complex scripts and instead complete the full workflow—from structure import and calculation setup to post-analysis—through a user-friendly interface.
KSSOLV Toolbox adopts a modular design:
- Preprocessing Module: Import crystal structures and analyze symmetry.
- Computation Module: Supports SCF and Non-SCF calculation tasks.
- Post-processing Module: Computes and processes results such as band structures.
- Visualization Module: Provides built-in plotting templates for quickly visualizing results.
KSSOLV Toolbox supports installation and usage within the MATLAB® desktop environment, and also provides a standalone application version that can be deployed on Windows, macOS, and Linux platforms.
For detailed installation procedures and usage instructions, please refer to the User Documentation.
🎯 Contributions via Issues and PRs are welcome!
- New feature? Please open an Issue describing the request. After discussion and confirmation, you may submit a PR.
- Bug fix? You may directly submit a PR—just include a clear description of the issue and your fix.
This project is licensed under the BSD 3-Clause license. Thank you for your support! 🌟
If you use KSSOLV Toolbox in your research or publications, please cite the following work.