Pre-commit config update

.pre-commit-config.yaml

@@ -1,6 +1,6 @@
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.5.0
+  rev: v4.6.0
   hooks:
     - id: check-added-large-files
     - id: check-ast
@@ -24,15 +24,13 @@ repos:
   rev: v1.5.5
   hooks:
     - id: remove-crlf
-- repo: https://github.com/psf/black
-  rev: 24.2.0
-  hooks:
-    - id: black
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: 'v0.2.2'
+  rev: v0.4.9
   hooks:
+    - id: ruff-format
     - id: ruff
+      args: ["--fix", "--show-fixes"]
 - repo: https://github.com/python-jsonschema/check-jsonschema
-  rev: 0.28.0
+  rev: 0.28.5
   hooks:
     - id: check-github-workflows

examples/psi4/runpsi4.py

@@ -19,7 +19,6 @@
 # --
 """Example of the PSI4 interface, by writing out PSI4's quadrature grids."""
 
-
 import psi4
 from denspart.adapters.psi4 import write_density_npz
 

src/denspart/adapters/adf.py

@@ -51,7 +51,6 @@
 
 """
 
-
 import argparse
 import contextlib
 import os

src/denspart/adapters/gpaw.py

@@ -18,7 +18,6 @@
 # --
 """Prepare inputs for denspart from a GPAW calculation."""
 
-
 import argparse
 
 import numpy as np
@@ -355,21 +354,15 @@ def compute_augmentation_spheres(uniform_data, setups, atoms, atnums, atcoords):
         vcor = atgrid_short.integrate(atom_data["density_v_cor"])
         myqcors[iatom] += vcor
         print(
-            "  {:2d} {:4d}   {:12.7f}   {:12.7f}   {:12.5e}".format(
-                atnums[iatom],
-                iatom,
-                myqcors[iatom],
-                qcors[iatom],
-                myqcors[iatom] - qcors[iatom],
-            )
+            f"  {atnums[iatom]:2d} {iatom:4d}   {myqcors[iatom]:12.7f}"
+            f"   {qcors[iatom]:12.7f}   {myqcors[iatom] - qcors[iatom]:12.5e}"
         )
 
         if sqcors is not None:
             mysqcors[iatom] = atgrid_short.integrate(atom_data["spindensity_v_cor"])
             print(
-                "spin      {:12.7f}   {:12.7f}   {:12.5e}".format(
-                    mysqcors[iatom], sqcors[iatom], mysqcors[iatom] - sqcors[iatom]
-                )
+                f"spin      {mysqcors[iatom]:12.7f}   {sqcors[iatom]:12.7f}"
+                f"   {mysqcors[iatom] - sqcors[iatom]:12.5e}"
             )
 
     print("  ~~~~~~~  ~~~~~~~~~~~~~  ~~~~~~~~~~~~~  ~~~~~~~~~~~~~")

src/denspart/adapters/horton3.py

@@ -36,7 +36,6 @@
 
 """
 
-
 import argparse
 
 import numpy as np

src/denspart/adapters/psi4.py

@@ -18,7 +18,6 @@
 # --
 """Write an density.npz file in a Psi4 job."""
 
-
 import numpy as np
 import psi4
 

src/denspart/adapters/test/test_gpaw.py

@@ -18,7 +18,6 @@
 # --
 """Test the input preparation with GAPW."""
 
-
 import os
 import shutil
 from importlib import resources

src/denspart/cache.py

@@ -18,7 +18,6 @@
 # --
 """Computation cache with selective discard of obsolete intermediates."""
 
-
 from collections.abc import Callable
 
 __all__ = ("ComputeCache",)

src/denspart/mbis.py

@@ -19,7 +19,6 @@
 # pylint: disable=too-many-lines
 """Minimal Basis Iterative Stockholder."""
 
-
 from itertools import combinations
 
 import numpy as np

src/denspart/properties.py

@@ -18,7 +18,6 @@
 # --
 """Compute atom-in-molecules properties."""
 
-
 import numpy as np
 
 from .cache import compute_cached

src/denspart/utils/write_extxyz.py

@@ -18,7 +18,6 @@
 # --
 """Write denspart results into a nice extended XYZ."""
 
-
 import argparse
 
 import numpy as np

src/denspart/vh.py

@@ -21,7 +21,6 @@
 This code is very preliminary, so no serious docstrings yet.
 """
 
-
 import time
 import typing
 from functools import partial

tests/test_mbis.py

@@ -18,7 +18,6 @@
 # --
 """Unit tests for the module denspart.mbis."""
 
-
 from pathlib import Path
 
 import numpy as np

tests/test_properties.py

@@ -18,7 +18,6 @@
 # --
 """Unit tests for properties module."""
 
-
 import numpy as np
 import pytest
 from denspart.properties import spherical_harmonics