grogu/README.md

# 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
## Testing
- Calculate total charge for all Green's function -->
- Run tests on different magnetic materials and compare it to Grogu Matlab --> ran on Jij_for_Marci_6p45ang, but I could not compare data
- Change order in:
    * magnetic entities -->
    * pairs -->
- Compair single pair run to multiple pair run --> it is the same
- Check behavior by distance to test symmetry and Green function phase --> it is symmetric and decays by distance in an AFM way
- Check behavior by orbital indexing --> there is no unwanted mixing and otherwise consistent with symmetry and distance

## Developing
- Add documentation to `useful` functions
- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
- Check if exchange field has scalar part
- Output dictionary and rewrite output printing with the information
- Add more tests!!

# Building wheel
See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tutorials/packaging-projects/).

- First you need some API Tokens for Test PYPI ,to be able to upload. You can read about it [here](https://test.pypi.org/help/#apitoken). I own the current project, so you have to contact me.


Use the following commands for a quick setup:
- Build wheel
```
python -m build
```

- Push to PYPI test repository
```
python -m twine upload --repository testpypi dist/*
```

# Usage
## For end users
Download and install from [PYPI](https://test.pypi.org/project/grogu-magn/) test repository. Be aware that this is not up to date yet!!!
```
python3 -m pip install --index-url https://test.pypi.org/simple/ grogu_magn
```

## For developers
- Clone repository from Gitea
```
git clone https://gitea.vo.elte.hu/et209d/grogu.git
```

- Create a virtual environment (.venv) (for example with VsCode)
    * Use python 3.9.6
    * install dependencies from:
        * requirements.txt
        * requirements-dev.txt
        * /docs/requirements.txt

- Install and run pre-commit
```
pre-commit install
pre-commit run --all-files
```

To build the documentation navigate to the `docs/source` folder and run `make clean` and `make html`. After this the html page can be found in `docs/source/_build/html`.
```
cd docs/source
make clean
make html
```