From ab49da9e0be7036127dc09dcdc0806467d04e783 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 19 Aug 2024 22:43:05 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- examples/psi4/runpsi4.py | 1 + tests/test_main.py | 1 + tests/test_mbis.py | 5 +++-- tests/test_properties.py | 3 ++- 4 files changed, 7 insertions(+), 3 deletions(-) diff --git a/examples/psi4/runpsi4.py b/examples/psi4/runpsi4.py index 071b568..f1c3548 100755 --- a/examples/psi4/runpsi4.py +++ b/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) diff --git a/tests/test_main.py b/tests/test_main.py index 96a2cc8..a7d36d1 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -22,6 +22,7 @@ import numpy as np import pytest + from denspart.__main__ import main from denspart.vh import ProModel diff --git a/tests/test_mbis.py b/tests/test_mbis.py index fa897d1..5b66a26 100644 --- a/tests/test_mbis.py +++ b/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( diff --git a/tests/test_properties.py b/tests/test_properties.py index 816ed4d..0479be2 100644 --- a/tests/test_properties.py +++ b/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.