From fb4be6da811cbe214793e3978f5c81ccc00fbbfb Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 15 Jan 2024 20:24:56 +0000
Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 docs/notes.tex        |  2 +-
 gbasis/parsers.py     |  3 ++-
 tests/test_overlap.py | 21 +++++++++++++++------
 3 files changed, 18 insertions(+), 8 deletions(-)

diff --git a/docs/notes.tex b/docs/notes.tex
index e9c75572..0356d389 100644
--- a/docs/notes.tex
+++ b/docs/notes.tex
@@ -811,7 +811,7 @@ \subsubsection{Gradient of density}
 with respect to atomic orbitals,
 \begin{lstlisting}[xleftmargin=-25pt]
 	from gbasis.evals.density import evaluate_density_gradient
-	
+
 	output = evaluate_density_gradient(one_dm, basis, grid_3d, deriv_type="direct")
 \end{lstlisting}
 \item To evaluate the gradient of the density using density matrix expressed
diff --git a/gbasis/parsers.py b/gbasis/parsers.py
index b0f42853..a7f486ec 100644
--- a/gbasis/parsers.py
+++ b/gbasis/parsers.py
@@ -242,6 +242,7 @@ def make_contractions(basis_dict, atoms, coords, coord_types, tol=1e-20, overlap
         for angmom, exps, coeffs in basis_dict[atom]:
             basis.append(
                 GeneralizedContractionShell(
-                    angmom, coord, coeffs, exps, coord_types.pop(0), tol=tol, ovr_screen=overlap)
+                    angmom, coord, coeffs, exps, coord_types.pop(0), tol=tol, ovr_screen=overlap
+                )
             )
     return tuple(basis)
diff --git a/tests/test_overlap.py b/tests/test_overlap.py
index 76ef9a6b..5d25989b 100644
--- a/tests/test_overlap.py
+++ b/tests/test_overlap.py
@@ -222,12 +222,18 @@ def test_overlap_screening_vs_without_screening():
 
     # Test 1 uses default overlap tolerance of 1e-20
     contraction = make_contractions(
-        basis_dict, ["H", "C", "Kr"],
-        np.array([[0, 0, 0], [1, 1, 1], [2, 2, 2]]), "spherical", overlap=True
+        basis_dict,
+        ["H", "C", "Kr"],
+        np.array([[0, 0, 0], [1, 1, 1], [2, 2, 2]]),
+        "spherical",
+        overlap=True,
     )
     contraction_without_screen = make_contractions(
-        basis_dict, ["H", "C", "Kr"],
-        np.array([[0, 0, 0], [1, 1, 1], [2, 2, 2]]), "spherical", overlap=False
+        basis_dict,
+        ["H", "C", "Kr"],
+        np.array([[0, 0, 0], [1, 1, 1], [2, 2, 2]]),
+        "spherical",
+        overlap=False,
     )
 
     overlaps = overlap_integral(contraction)
@@ -254,8 +260,11 @@ def test_overlap_screening_with_fail():
         overlap=True,
     )
     contraction_without_screen = make_contractions(
-        basis_dict, ["H", "C", "Kr"],
-        np.array([[0, 0, 0], [1, 1, 1], [2, 2, 2]]), "cartesian", overlap=False
+        basis_dict,
+        ["H", "C", "Kr"],
+        np.array([[0, 0, 0], [1, 1, 1], [2, 2, 2]]),
+        "cartesian",
+        overlap=False,
     )
 
     overlaps = overlap_integral(contraction)