What is wulfric?#

Wulfric is a python package for the crystal structures. It uses concepts of cell, atoms, k-points and provides a simple skeleton for the user to built on (see Key concepts).

The functionality of wulfric includes (but not limited to):

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 Setyawan and Curtarolo (SC) convention.
Full support for 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.
For 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 summary of the releases see Release notes.

Example of wulfric's capabilities#

Hint

Click on the image to open its interactive version (opens in the 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 the 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.