chore: switches from black and isort to ruff

This commit is contained in:
2026-02-26 17:40:26 -03:00
parent d89124b1e8
commit 5d76e49f89
20 changed files with 286 additions and 77 deletions

View File

@@ -1,11 +1,10 @@
from diceplayer import logger
from diceplayer.shared.environment.molecule import Molecule
from diceplayer.shared.utils.misc import BOHR2ANG
from diceplayer.shared.utils.ptable import atomsymb
import numpy as np
from numpy import linalg
from typing_extensions import List, TextIO, Tuple
from typing_extensions import List, Tuple
import math
from copy import deepcopy
@@ -92,8 +91,10 @@ class System:
try:
evals, evecs = linalg.eigh(rr)
except:
raise RuntimeError("Error: diagonalization of RR matrix did not converge")
except Exception as err:
raise RuntimeError(
"Error: diagonalization of RR matrix did not converge"
) from err
a1 = evecs[:, 2].T
a2 = evecs[:, 1].T