Introduction

grogupy is a package that contains a variety of modules to calculate and visualize magnetic interaction parameters. One of the main features is the ability to calculate the magnetic anisotropy as well from relativistic calculations.

\[H(\{\vec{e}_i\}) = \frac{1}{2} \sum_{i \neq j} \vec{e_i} J_{ij} \vec{e_j} + \sum_{i} \vec{e_i} K_{i} \vec{e_i}\]

It can also be used to set up more complex convergence and high throughput calculations.

1. grogupy can efficiently calculate the magnetic interaction parameters of a large number of atoms or magnetic entites. The most resource consuming part of the simulation is the Green’s function calculation, but the number of matrix inversions does not depend on the number of pairs in the system, so the increase in the number of pairs is very cheap computationally.

2. It is capable to visualize the examined system including the calculated magnetic parameters, like the isotropic, symmetric and antisymmetric exchange or the Dzyaloshinskii-Morilla vectors.

3. It is capable to carry out automatic convergence test and create workflows for high throughput calculations.

Package

grogupy is a Python package that can calculate and visualize magnetic interaction parameters. It can be run in a juptyer notebook or in a command line interface with the ability of GPU acceleration.

Go to the installation page to install grogupy.

Command line usage

grogupy contains command line scripts to run simulations and to create automatic summaries of the output files. Currently there is no way to run automatic convergence tests, because the total runtime and required resources are hardware dependent and hard to estimate. Instead there are functions in the viz module that helps the user determine the convergence from multiple runs.