From 9927641dbf78e52f4c157c91365259ccb2139855 Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Tue, 12 Nov 2024 21:50:52 +0100 Subject: [PATCH] typing and added todo --- README.md | 3 +++ src/grogupy/grogu.py | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index bdcb9e2..0df3eef 100644 --- a/README.md +++ b/README.md @@ -16,6 +16,9 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/ - Add more tests!! - orbital indexing must be checked and bad values should raise an error - check on the validity of magnetic entities input +- create a module instead of a script +- add eset-kset-directions parallelization + ## Building wheel diff --git a/src/grogupy/grogu.py b/src/grogupy/grogu.py index dbc3630..ac1df4f 100644 --- a/src/grogupy/grogu.py +++ b/src/grogupy/grogu.py @@ -213,7 +213,7 @@ def main(simulation_parameters: dict, magnetic_entities: list, pairs: list) -> N "================================================================================================================================================================" ) - NO: int = dh.no # shorthand for number of orbitals in the unit cell + NO: Final[int] = dh.no # shorthand for number of orbitals in the unit cell # reformat Hamiltonian and Overlap matrix for manipulations hh, ss = build_hh_ss(dh)