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96 lines
2.4 KiB
96 lines
2.4 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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- Test on lat3_791
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- Test on `varcell`
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- Test on `varcell_myrun`
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- Test on `varcell_myrun_2`
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- Test scaling
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- Test rotations to x-y 30 and 60
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### Developing
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- Magnetic entities cannot handle orbitals, only shells
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- Use ReadThe Docs [addons](https://docs.readthedocs.io/en/stable/addons.html)
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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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- logging
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- fdf atom input
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- orbital indexing must be correct
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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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``` bash
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python -m build
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```
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- Push to PYPI test repository
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``` bash
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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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``` bash
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python3 -m pip install --index-url https://test.pypi.org/simple/ grogupy
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```
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### For developers
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- Clone repository from Gitea
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``` bash
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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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``` bash
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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. Then autogenerate the documentation and build. After this the html page can be found in `docs/source/_build/html`. Follow the commands below.
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``` bash
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cd docs/source
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sphinx-apidoc -o ./implementation/ ../../src/
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make clean
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make html
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```
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To build a pdf containing the documentation instead of make, first navigate to the `docs/source` folder, then use the rst2pdf extension.
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``` bash
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cd docs/source
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sphinx-apidoc -o ./implementation/ ../../src/
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sphinx-build -b pdf . _build/pdf
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```
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