Metadata-Version: 2.4
Name: grogupy
Version: 0.0.1
Summary: Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
Project-URL: Homepage, https://danielpozsar.web.elte.hu/grogupy/
Project-URL: Documentation, https://danielpozsar.web.elte.hu/grogupy/
Project-URL: Repository, https://github.com/danielpozsar/grogupy
Project-URL: Issues, https://github.com/danielpozsar/grogupy/issues
Author-email: Laszlo Oroszlany <laszlo.oroszlany@ttk.elte.hu>, Daniel Tibor Pozsar <danielpozsar@student.elte.hu>
License-Expression: MIT
License-File: LICENSE
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.9
Requires-Dist: mpi4py
Requires-Dist: netcdf4==1.7.2
Requires-Dist: numpy==1.24.4
Requires-Dist: openmpi
Requires-Dist: scipy
Requires-Dist: sisl==0.14.3
Provides-Extra: gpu
Requires-Dist: cupy-cuda12x; extra == 'gpu'
Provides-Extra: tqdm
Requires-Dist: tqdm; extra == 'tqdm'
Provides-Extra: viz
Requires-Dist: nbconvert; extra == 'viz'
Requires-Dist: plotly; extra == 'viz'
Description-Content-Type: text/markdown

# Relativistic magnetic interactions from non-orthogonal basis sets

More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/2309.02558).

## TODO

get automatic emax
threadpol processpool?
check if file exists before io
lazy viz placeholders
load tests could check equality

### Testing

- much more unit tests...
- dependency on how we choose the perpendicular directions

### Developing

- Use ReadThe Docs [addons](https://docs.readthedocs.io/en/stable/addons.html)
- Document changelog
- Document visualizations
- Document tutorials
- document quickstart visualize
- document quickstart convergence
- document API

- majd egyszer warning ha szigetelő, de most siesta fermi
- which magnetic moment should we write to magnopy atoms?
- magnopy out lx ly lz

- Upload to pypi
- Upload to conda

- plot functions
- add mesh and converge to batch
