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. See Setyawan and Curtarolo (SC) for examples.
Full support for Hinuma, Pizzi, Kumagai, Oba, Tanaka ("HPKOT") convention. Wulfric follows the paper, but provides an implementation alternative to seekpath. See Hinuma, Pizzi, Kumagai, Oba, Tanaka (HPKOT) for examples.
Convenient interface to part of spglib. All symmetry-related functions of wulfric are powered by spglib. To read more see Interface to Spglib.
Visualization of cells, atoms, lattices and crystals. See Visualization for examples.
Common Manipulations with cell and Manipulations with crystal.

How is this documentation structured?#

Code examples are given in the Wulfric user guide.
Full public API is described in 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.

Example of some of the wulfric's capabilities#

Hint

Click on the legend to hide the data