Resources

This page collects external software, libraries, and reference resources that are relevant to VQkit workflows.

Electronic-structure software

VASP

VASP is one of the primary electronic-structure codes supported by VQkit.

Users must obtain, install, and license VASP independently. VQkit does not distribute VASP executables, source code, pseudopotentials, or proprietary files.

Official resources include:

• VASP website and documentation.

• VASP user manual.

• VASP licensing information.

• VASP pseudopotential resources available to licensed users.

Quantum ESPRESSO

Quantum ESPRESSO is the second primary electronic-structure code supported by VQkit.

Quantum ESPRESSO is distributed separately from VQkit and should be installed according to the official Quantum ESPRESSO documentation.

Useful resources include:

• Quantum ESPRESSO website.

• Quantum ESPRESSO documentation.

• Input-file descriptions.

• Pseudopotential libraries compatible with Quantum ESPRESSO.

• Tutorials and examples provided by the Quantum ESPRESSO community.

Scientific Python ecosystem

VQkit uses widely adopted scientific Python libraries for numerical analysis, data processing, symmetry handling, and visualization.

NumPy

NumPy provides array operations and numerical data structures used throughout scientific Python workflows.

SciPy

SciPy provides numerical algorithms used for scientific analysis, interpolation, optimization, and related calculations.

Matplotlib

Matplotlib is used for plotting and visualization in supported VQkit analysis workflows.

spglib

spglib provides crystal-symmetry detection and symmetry-related functionality.

SeeK-path

SeeK-path provides symmetry-guided high-symmetry paths for electronic band structure calculations.

Related tools

Depending on the selected workflow, users may also work with external tools such as:

• Bader charge-analysis programs.

• Phonopy and related phonon-analysis software.

• ASE for structure manipulation and workflow scripting.

• pymatgen for materials data processing and structure handling.

• Visualization tools for crystal structures and volumetric data.

These packages are not necessarily bundled with VQkit and may need to be installed separately.

Pseudopotential resources

VQkit can assist with workflows that use VASP and Quantum ESPRESSO pseudopotentials, but pseudopotentials remain the responsibility of the user.

Researchers should select pseudopotentials that are appropriate for the exchange-correlation functional, calculation type, and target property.

For reproducibility, publications should report the pseudopotential family or dataset used in the calculations.

Documentation resources

The VQkit documentation is organized into:

• Installation — installation and environment setup.

• Tutorials — practical usage examples.

• Pre-processing — calculation preparation workflows.

• Post-processing — analysis workflows.

• Downloads — official VQkit packages.

• Release Notes — release history and software changes.

• Citation — citation guidance.

Licensing and citation

VQkit is distributed under the MIT License.

External software and Python packages retain their original licenses, copyright notices, and citation requirements.

Users are responsible for citing VASP, Quantum ESPRESSO, and any external software, methods, pseudopotentials, or scientific libraries used in their research according to the requirements of those projects.

VQkit does not modify the licensing terms of third-party software.