From e155ceae719456abd586b4e538cd6b6c825ba99e Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Tue, 12 Nov 2024 14:02:30 +0100 Subject: [PATCH] more todo --- README.md | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index eddf555..327ba52 100644 --- a/README.md +++ b/README.md @@ -6,25 +6,20 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/ ### 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](https://docs.readthedocs.io/en/stable/addons.html) - 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 -- fdf atom input -- orbital indexing must be correct +- orbital indexing must be checked and bad values should raise an error - check on the validity of magnetic entities input +- log `$SLURM_JOB_ID` with `os.environ` ## Building wheel