Merge pull request #30 from theochem/pre-commit-ci-update-config

[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -25,7 +25,7 @@ repos:
   hooks:
     - id: remove-crlf
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.5.6
+  rev: v0.6.1
   hooks:
     - id: ruff-format
     - id: ruff

examples/psi4/runpsi4.py

@@ -20,6 +20,7 @@
 """Example of the PSI4 interface, by writing out PSI4's quadrature grids."""
 
 import psi4
+
 from denspart.adapters.psi4 import write_density_npz
 
 psi4.core.set_output_file("output.txt", False)

tests/test_main.py

@@ -22,6 +22,7 @@
 
 import numpy as np
 import pytest
+
 from denspart.__main__ import main
 from denspart.vh import ProModel
 

tests/test_mbis.py

@@ -22,11 +22,12 @@
 
 import numpy as np
 import pytest
-from denspart.mbis import ExponentialFunction, MBISProModel, connected_vertices
-from denspart.vh import ProModel, optimize_reduce_pro_model
 from grid.basegrid import Grid
 from numpy.testing import assert_allclose
 
+from denspart.mbis import ExponentialFunction, MBISProModel, connected_vertices
+from denspart.vh import ProModel, optimize_reduce_pro_model
+
 
 def test_connected_vertices_simple():
     assert connected_vertices([[0, 1], [1, 2]], [0, 1, 2, 3]) == set(

tests/test_properties.py

@@ -20,10 +20,11 @@
 
 import numpy as np
 import pytest
-from denspart.properties import spherical_harmonics
 from numpy.testing import assert_allclose
 from scipy.special import sph_harm
 
+from denspart.properties import spherical_harmonics
+
 
 def sph_harm_real(m, n, theta, phi):
     """Construct real spherical harmonics, using SciPy's sph_harm function.