What is Wulfric?#

Wulfric is a Python package for crystal structures: choosing cells, detecting symmetry, generating Brillouin zone k-points and k-paths, and visualizing all of it. It uses the concepts of cell, atoms, k-points and provides a simple skeleton for the user to build on (see Key concepts).

The main features of Wulfric are

Choice of the conventional and primitive cells (Which cell?).
Automatic choice of the Kpoints and k-path for all Bravais lattice types and space groups.
Full support for the Setyawan and Curtarolo (SC) convention.
Full support for the Hinuma, Pizzi, Kumagai, Oba, Tanaka (HPKOT) convention.
An interface to a part of spglib. All symmetry-related functions of Wulfric are powered by spglib. To read more see Interface to Spglib.
Visualization of cells, lattices, crystals, k-path and k-points.
Common Manipulations with cell and Manipulations with crystal.

How is this documentation structured?#

For code examples see Wulfric user guide or README.
For the full public API see API reference.
To get some support and ask questions see User support.
To understand how Wulfric performs transformations and rotations, how it stores cells, atom positions and k-points see Basic notation and Key concepts.
To understand the difference between various cells see Which cell?.
To see examples of what Wulfric can visualize see Examples.
For a summary of the releases see Release notes.

Examples of Wulfric's capabilities#

Hint

Click on the image to open its interactive version (opens in a new tab).

License#

The source code of Wulfric is licensed under the GNU General Public License (GPL-3.0). See the "LICENSE" file in the Wulfric's repository.

In addition, if you use Wulfric in a scientific publication, cite the package as

A. Rybakov, Wulfric, 2023, [software] https://github.com/adrybakov/wulfric.

@misc{Rybakov2023Wulfric,
  author = "Rybakov, A.",
  title  = "Wulfric",
  note   = "[software] \url{https://github.com/adrybakov/wulfric}",
  year   = "2023"}

For the detailed guide on how to cite the papers on which Wulfric depends see Citation guide.