grogupy: Relativistic magnetic interactions from non-orthogonal basis sets

grogupy was created to easily extract magnetic interaction parameters from density functional theory (DFT) calculations. Because the underlying theory focuses on non-orthogonal basis sets, the most straightforward software to use for the DFT calculation is Siesta.

It is based on the grogupy matlab implementation and the sisl package. grgoupy was created by the `TRILMAX Consortium<https://trilmax.elte.hu>`_.

More on the theoretical background can be seen on arXiv.

– Quick-start guides

Simple tutorial to introduce the grogupy package.

Quickstart
– Tutorials

In depth tutorials to explore all the possibilities with grogupy.

Tutorials
– API reference

Detailed description of the implementation for advanced users.

API reference
– Implementation

Guides for developers.

Contributing to grogupy