Introduction

grogupy is a package that contains a variety of subpackagese and modules to calculate and visualize magnetic interaction parameters. It supports multiple spin-models, both isotropic and ones with spin-orbit coupling. 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 entities. 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-Moriya vectors.

  3. You can create automatic convergence test for high throughput calculations.

Package

You can run grogupy in a jupyter notebook, where it is easier to set up complex systems, with non-trivial magnetic entities or visualize the pairs that you created. You can also use the command line scripts, which are more suitable for HPC environments, where you can use GPU or MPI 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 to generate batches of input files and functions in the viz module that helps the user determine the convergence from multiple runs.