grogupy

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](https://siesta-project.org/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](https://sisl.readthedocs.io/en/latest/index.html). More on the theoretical background can be found on [arXiv](https://arxiv.org/abs/2309.02558). grogupy was created by the [TRILMAX Consortium](https://trilmax.elte.hu).