# 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

- Test on `varcell`
- Test on `varcell_myrun`
- Test on `varcell_myrun_2`

### Developing

- Use ReadThe Docs [addons](https://docs.readthedocs.io/en/stable/addons.html)
- Add more tests!!
- orbital indexing must be checked and bad values should raise an error
- check on the validity of magnetic entities input

## 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

``` bash
python -m build
```

- Push to PYPI test repository

``` bash
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!!!

``` bash
python3 -m pip install --index-url https://test.pypi.org/simple/ grogupy
```

### For developers

- Clone repository from Gitea

``` bash
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

``` bash
pre-commit install
pre-commit run --all-files
```

To build the documentation navigate to the `docs/source` folder. Then autogenerate the documentation and build. After this the html page can be found in `docs/source/_build/html`. Follow the commands below.

``` bash
cd docs/source
sphinx-apidoc -o ./implementation/ ../../src/ 
make clean
make html
```

To build a pdf containing the documentation instead of make, first navigate to the `docs/source` folder, then use the rst2pdf extension.

``` bash
cd docs/source
sphinx-apidoc -o ./implementation/ ../../src/ 
sphinx-build -b pdf . _build/pdf
```