grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
Science Score: 67.0%
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Keywords
Repository
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
Basic Info
- Host: GitHub
- Owner: danielpozsar
- License: mit
- Language: Python
- Default Branch: main
- Homepage: https://grogupy.readthedocs.io/
- Size: 61.4 MB
Statistics
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
- Releases: 7
Topics
Metadata Files
README.md
grogupy: Relativistic magnetic interactions from non-orthogonal basis sets
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. 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. More on the theoretical background can be found on arXiv. grogupy was created by the TRILMAX Consortium.
Features
- Flexible API to set up more complicated systems with complex magnetic entities
- Command line interface to extract and visualize the magnetic parameters
- Multiple output formats for atomistic spin dynamics softwares
- Interactive visualizations for system exploration
Tutorials and examples
You can start with the Quick start guides or learn more about the best practices in the Tutorials section.
Documentation
The documentation can be found here, and the API reference is here.
Installation
grogupy can be installed using pip:
bash
pip install grogupy
Or you can install optional dependecies, like visualization packages or packages for MPI or GPU acceleration:
bash
pip install grogupy[viz,mpi,gpu]
Owner
- Login: danielpozsar
- Kind: user
- Repositories: 1
- Profile: https://github.com/danielpozsar
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
version: 0.3.1
date-released: "2025-07-22"
cff-version: 1.2.0
title: grogupy
message: >-
Python package calculating relativistic magnetic
interactions for the generalised Heisenberg model.
type: software
authors:
- given-names: Dániel Tibor
family-names: Pozsár
email: daniel.pozsar@student.elte.hu
affiliation: Eötvös Loránd University
orcid: 'https://orcid.org/0009-0009-6169-9066'
- given-names: László
family-names: Oroszlány
name-suffix: Dr.
affiliation: Eötvös Loránd University
orcid: 'https://orcid.org/0000-0001-5682-6424'
identifiers:
- type: doi
value: 10.5281/zenodo.15449541
repository-code: >-
https://github.com/danielpozsar/grogupy/tree/main?tab=MIT-1-ov-file#readme
url: 'https://danielpozsar.web.elte.hu/grogupy/'
abstract: >-
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).
keywords:
- dft
- physics
- density-functional-theory
- solid-state-physics
- Heisenberg-model
- magnetism
- siesta
- wannier90
- solid-state
- magnetic-materials
license: MIT
GitHub Events
Total
- Release event: 4
- Push event: 43
- Fork event: 1
- Create event: 5
Last Year
- Release event: 4
- Push event: 43
- Fork event: 1
- Create event: 5
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 0
- Total pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: 2 days
- Total issue authors: 0
- Total pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 1.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: 2 days
- Issue authors: 0
- Pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 1.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
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- adrybakov (1)
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Packages
- Total packages: 1
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Total downloads:
- pypi 84 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 17
- Total maintainers: 1
pypi.org: grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
- Homepage: https://grogupy.readthedocs.io/
- Documentation: https://grogupy.readthedocs.io/
- License: MIT License
-
Latest release: 0.3.1
published 7 months ago
Rankings
Maintainers (1)
Dependencies
- nbsphinx *
- numpydoc *
- pandoc *
- rst2pdf *
- sphinx *
- sphinx-design *
- sphinx_rtd_theme *
- sphinxcontrib-bibtex *
- mpi4py *
- netcdf4 ==1.7.2
- numpy ==1.24.4
- openmpi *
- scipy *
- sisl ==0.14.3
- black * development
- build * development
- hypothesis * development
- isort * development
- matplotlib * development
- nbformat * development
- plotly * development
- pre-commit * development
- pytest * development
- pytest-cov * development
- pytest-randomly * development
- setuptools * development
- twine * development
- wheel * development
- mpi4py *
- netCDF4 ==1.7.2
- numpy ==1.24.4
- openmpi *
- scipy *
- sisl ==0.14.3
- actions/checkout v4 composite
- actions/setup-python v3 composite
- actions/checkout v4 composite
- actions/download-artifact v4 composite
- actions/setup-python v5 composite
- actions/upload-artifact v4 composite
- pypa/gh-action-pypi-publish release/v1 composite