From f45b5950e1ed6cf4959c030f6e8fd63b738d8fc8 Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Thu, 31 Oct 2024 15:46:30 +0100 Subject: [PATCH] updated to do with test results (I want to repeat the other tests that I did with the new output) --- README.md | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index 443ce4e..1b14c6f 100644 --- a/README.md +++ b/README.md @@ -3,16 +3,16 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/ # TODO ## Testing -- Run tests on different magnetic materials and compare it to Grogu Matlab +- 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 + * magnetic entities --> + * pairs --> +- Compair single pair run to multiple pair run --> it is the same +- Check behavior by distance to test symmetry and Green function phase --> +- Check behavior by orbital indexing --> ## Developing -- Add documentation to useful functions -- Parallel or serial energy integral to reduce memory overhead +- Add documentation to `useful` functions - Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian - Check if exchange field has scalar part - Output dictionary and rewrite output printing with the information @@ -37,7 +37,7 @@ 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. +Download and install from [PYPI](https://test.pypi.org/project/grogu-magn/) 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 ```