# 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
```
