diff --git a/README.md b/README.md index f9e167c..3ac4a27 100644 --- a/README.md +++ b/README.md @@ -1,15 +1,20 @@ # 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 +- 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 - Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian - Check if exchange field has scalar part - Add more tests -- Run tests on different magnetic materials and compare it to Grogu Matlab. -- Ehm MAKE IT WORK SOMEHOW :'( # Building wheel 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: - - 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. - ``` 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 .venv (for example with VsCode) +- Create a virtual environment (.venv) (for example with VsCode) * Use python 3.9.6 * install dependencies from: * requirements.txt @@ -56,14 +54,12 @@ git clone https://gitea.vo.elte.hu/et209d/grogu.git * /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