@ -1,15 +1,20 @@
# Relativistic magnetic interactions from non-orthogonal basis sets
# Relativistic magnetic interactions from non-orthogonal basis sets
More on the theoretical background can be seen on [arXiv ](https://arxiv.org/abs/2309.02558 ).
More on the theoretical background can be seen on [arXiv ](https://arxiv.org/abs/2309.02558 ).
# TODO
# TODO
## Testing
- Run tests on different magnetic materials and compare it to Grogu Matlab
- Change order in:
* magnetic entities
* pairs
- Check behavior by distance to test symmetry and Green function phase
- Check behavior by orbital indexing
## Developing
- Parallel or serial energy integral to reduce memory overhead
- Parallel or serial energy integral to reduce memory overhead
- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
- Check if exchange field has scalar part
- Check if exchange field has scalar part
- Add more tests
- Add more tests
- Run tests on different magnetic materials and compare it to Grogu Matlab.
- Ehm MAKE IT WORK SOMEHOW :'(
# Building wheel
# Building wheel
See detailed documentation on [PYPI ](https://packaging.python.org/en/latest/tutorials/packaging-projects/ ).
See detailed documentation on [PYPI ](https://packaging.python.org/en/latest/tutorials/packaging-projects/ ).
@ -18,37 +23,30 @@ See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tuto
Use the following commands for a quick setup:
Use the following commands for a quick setup:
- Build wheel
- Build wheel
```
```
python -m build
python -m build
```
```
- Push to PYPI test repository
- Push to PYPI test repository
```
```
python -m twine upload --repository testpypi dist/*
python -m twine upload --repository testpypi dist/*
```
```
# Usage
# Usage
## For end users
## For end users
Download and install from [PYPI ](https://test.pypi.org/project/grogu-magn/ ) test repository.
Download and install from [PYPI ](https://test.pypi.org/project/grogu-magn/ ) test repository.
```
```
python3 -m pip install --index-url https://test.pypi.org/simple/ grogu_magn
python3 -m pip install --index-url https://test.pypi.org/simple/ grogu_magn
```
```
## For developers
## For developers
- Clone repository from Gitea
- Clone repository from Gitea
```
```
git clone https://gitea.vo.elte.hu/et209d/grogu.git
git clone https://gitea.vo.elte.hu/et209d/grogu.git
```
```
- Create .venv (for example with VsCode)
- Create a virtual environment ( .venv) (for example with VsCode)
* Use python 3.9.6
* Use python 3.9.6
* install dependencies from:
* install dependencies from:
* requirements.txt
* requirements.txt
@ -56,14 +54,12 @@ git clone https://gitea.vo.elte.hu/et209d/grogu.git
* /docs/requirements.txt
* /docs/requirements.txt
- Install and run pre-commit
- Install and run pre-commit
```
```
pre-commit install
pre-commit install
pre-commit run --all-files
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` .
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
cd docs/source
make clean
make clean
