[pre-commit.ci] auto fixes from pre-commit.com hooks

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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

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)

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)