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64 lines
1.9 KiB
64 lines
1.9 KiB
# Relativistic magnetic interactions from non-orthogonal basis sets
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More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/2309.02558).
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# TODO
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## Testing
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- Run tests on different magnetic materials and compare it to Grogu Matlab --> ran on Jij_for_Marci_6p45ang, but I could not compare data
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## Developing
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- Add documentation to `useful` functions and more...
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- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
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- Check if exchange field has scalar part
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- Add more tests!!
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- io stuff
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# Building wheel
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See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tutorials/packaging-projects/).
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- 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.
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Use the following commands for a quick setup:
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- Build wheel
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```
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python -m build
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```
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- Push to PYPI test repository
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```
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python -m twine upload --repository testpypi dist/*
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```
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# Usage
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## For end users
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Download and install from [PYPI](https://test.pypi.org/project/grogu-magn/) test repository. Be aware that this is not up to date yet!!!
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```
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python3 -m pip install --index-url https://test.pypi.org/simple/ grogu_magn
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```
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## For developers
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- Clone repository from Gitea
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```
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git clone https://gitea.vo.elte.hu/et209d/grogu.git
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```
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- Create a virtual environment (.venv) (for example with VsCode)
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* Use python 3.9.6
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* install dependencies from:
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* requirements.txt
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* requirements-dev.txt
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* /docs/requirements.txt
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- Install and run pre-commit
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```
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pre-commit install
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pre-commit run --all-files
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```
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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`.
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```
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cd docs/source
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make clean
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make html
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```
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