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.

.. math::

    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 comes 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 :ref:`installation <quickstart-guide>` page to install grogupy.

Command line usage
------------------

grogupy contains  :ref:`command line scripts <tutorials>` to run simulations
and to create automatic summaries based on high throughput data.
