Acknowledgments

VQkit has been developed within the broader ecosystem of open scientific software and first-principles electronic-structure methods.

Electronic-structure software

VQkit is designed to work with calculations performed using VASP and Quantum ESPRESSO.

The VQkit project gratefully acknowledges the developers and maintainers of these electronic-structure packages, whose software provides the underlying first-principles calculation engines used in VQkit workflows.

VASP and Quantum ESPRESSO are independent external projects and are not distributed as part of VQkit.

Scientific Python ecosystem

VQkit benefits from the scientific Python ecosystem, including libraries used for numerical analysis, symmetry handling, high-symmetry path generation, and visualization.

In particular, the project acknowledges the communities behind:

  • NumPy

  • SciPy

  • Matplotlib

  • spglib

  • SeeK-path

Additional external scientific tools may also be used by individual VQkit workflows. These tools remain independent projects and retain their respective licenses and citation requirements.

Development and testing

VQkit has benefited from software development, workflow testing, validation, scientific discussion, and feedback from researchers working with VASP, Quantum ESPRESSO, and computational materials-science workflows.

Testing across different calculation types and computing environments has helped improve the reliability and usability of the toolkit.

Community

The VQkit project appreciates users who report issues, test workflows, suggest improvements, contribute code or documentation, and provide scientific feedback.

Such contributions are valuable for improving the software and expanding its usefulness to the computational materials-science community.

Citation and third-party software

Users should cite VASP, Quantum ESPRESSO, scientific Python libraries, pseudopotential datasets, and any other external methods or software used in their research according to the requirements of the respective projects.

Guidance for citing VQkit is provided on the Citation page.