grogu/README.md

Relativistic magnetic interactions from non-orthogonal basis sets

More on the theoretical background can be seen on arXiv.

TODO

Testing

• Test on lat3_791
• Test on varcell
• Test on varcell_myrun
• Test on varcell_myrun_2
• Test scaling
• Test rotations to x-y 30 and 60

Developing

• Magnetic entities cannot handle orbitals, only shells
• Use ReadThe Docs addons
• Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
• Check if exchange field has scalar part
• Add more tests!!
• io stuff
• logging

Building wheel

See detailed documentation on PYPI.

• First you need some API Tokens for Test PYPI ,to be able to upload. You can read about it here. I own the current project, so you have to contact me.

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 test repository. Be aware that this is not up to date yet!!!

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 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

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.

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 folde, then use the rst2pdf extension.

cd docs/source
sphinx-apidoc -o ./implementation/ ../../src/ 
sphinx-build -b pdf . _build/pdf