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

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

src/denspart/__main__.py

@@ -99,8 +99,7 @@ def parse_args(args=None):
         "--gtol",
         type=float,
         default=1e-8,
-        help="gtol convergence criterion for SciPy's trust-constr minimizer. "
-        "[default=%(default)s]",
+        help="gtol convergence criterion for SciPy's trust-constr minimizer. [default=%(default)s]",
     )
     parser.add_argument(
         "-m",

src/denspart/adapters/adf.py

@@ -202,7 +202,7 @@ def write_output(fn_npz, data):
             data["density"] * data["points"][:, i], data["weights"]
         )
         print(f"Dipole moment {char} [a.u.]:  {dipole_moment:10.3f}")
-        print(f"Dipole moment {char} [Debye]: {dipole_moment/debye:10.3f}")
+        print(f"Dipole moment {char} [Debye]: {dipole_moment / debye:10.3f}")
     nelec = np.dot(data["density"], data["weights"])
     charge = data["atnums"].sum() - nelec
     print(f"Number of electrons:     {nelec:10.3f}")

src/denspart/adapters/horton3.py

@@ -149,7 +149,7 @@ def _compute_stuff(iodata, points, gradient, orbitals, chunk_size):
     if one_rdm is None:
         if iodata.mo is None:
             raise ValueError(
-                "The input file lacks wavefunction data with which " "the density can be computed."
+                "The input file lacks wavefunction data with which the density can be computed."
             )
         coeffs, occs = iodata.mo.coeffs, iodata.mo.occs
         one_rdm = np.dot(coeffs * occs, coeffs.T)
@@ -278,7 +278,7 @@ def parse_args(args=None):
         "--chunk-size",
         type=int,
         default=10000,
-        help="Number points on which the density is computed in one pass. " "[default=%(default)s]",
+        help="Number points on which the density is computed in one pass. [default=%(default)s]",
     )
     parser.add_argument(
         "-s",

src/denspart/properties.py

@@ -22,7 +22,7 @@
 
 from .cache import compute_cached
 
-__all__ = ["compute_radial_moments", "compute_multipole_moments", "spherical_harmonics"]
+__all__ = ["compute_multipole_moments", "compute_radial_moments", "spherical_harmonics"]
 
 
 def safe_ratio(density, pro, density_cutoff=1e-15):

src/denspart/vh.py

@@ -28,7 +28,7 @@
 import numpy as np
 from scipy.optimize import SR1, Bounds, minimize
 
-__all__ = ["optimize_reduce_pro_model", "BasisFunction", "ProModel", "ekld"]
+__all__ = ["BasisFunction", "ProModel", "ekld", "optimize_reduce_pro_model"]
 
 
 def optimize_reduce_pro_model(