grogupy is an open-source package created to easily extract magnetic interaction parameters from density functional theory (DFT) calculations. It can also handle very large systems, with hundreds of atoms in the unit cell using GPU acceleration. Because the underlying theory focuses on non-orthogonal, LCAO, basis sets, the most straightforward software, and our recommendation to use for the DFT part is Siesta. In principle any plane wave based DFT software could be used with Wannierization, but the magnetic parameters are very sensitive to the atomic positions and Wannier orbitals might be off centered. grogupy can extract magnetic parameters from different levels of theoretical complexity, for example it can use as input collinear, non-collinear and spin-orbit Hamiltonians using sisl. More on the theoretical background can be found on arXiv. grogupy was created by the TRILMAX Consortium.

• Flexible API to set up more complicated systems with complex magnetic entities
• Command line interface to extract and visualize the magnetic parameters
• Multiple output formats for atomistic spin dynamics softwares
• Interactive visualizations for system exploration

You can start with the Quick start guides or learn more about the best practices in the Tutorials section.

The documentation can be found here, and the API reference is here.

grogupy can be installed using pip:

pip install grogupy

Or you can install optional dependecies, like visualization packages or packages for MPI or GPU acceleration:

pip install grogupy[viz,mpi,gpu]