wulfric 0.7.0

Cell, Atoms, K-path.

Wulfric

Crystal, Lattice, Atoms, K-path.

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.

• Visualization of cells, atoms, lattices, k-path and k-points.

• Common Manipulations with cell and Manipulations with crystal.

Documentation

Extensive documentation is available at wulfric.org.

• For code examples see User guide.

• For full public API see API.

• To get some support and ask questions see User support.

• To understand how transformations and rotations are performed in Wulfric; how the cells, atom positions, and k-points are stored see Basic notation and Key concepts.

• To understand the difference between various cells see Which cell?.

• To check examples of what Wulfric can visualize see Visualization.

• For summary of releases see Release notes.

Installation

To install Wulfric, run (you may need to use pip3):

pip install wulfric

To install with visualization capabilities, run (you may need to use pip3):

pip install "wulfric[visual]"

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.