Format Python API with ruff

.pre-commit-config.yaml

@@ -1,6 +1,15 @@
 # See https://pre-commit.com for more information
 # See https://pre-commit.com/hooks.html for more hooks
 repos:
+  - repo: https://github.com/astral-sh/ruff-pre-commit
+    rev: v0.15.10
+    hooks:
+      # Run the linter.
+      - id: ruff
+        args: [--config, python/pyproject.toml, --fix]
+      # Run the formatter.
+      - id: ruff-format
+        args: [--config, python/pyproject.toml]
   - repo: https://github.com/PlasmaFAIR/fortitude-pre-commit
     rev: v0.9.0
     hooks:

doc/guide/minimal-example/energy.py

@@ -4,11 +4,11 @@
 num = np.array([6, 1, 1, 1, 1])
 xyz = np.array(  # coordinates in Bohr
     [
-        [ 0.0000000, -0.0000000,  0.0000000],
-        [-1.1922080,  1.1922080,  1.1922080],
-        [ 1.1922080, -1.1922080,  1.1922080],
+        [0.0000000, -0.0000000, 0.0000000],
+        [-1.1922080, 1.1922080, 1.1922080],
+        [1.1922080, -1.1922080, 1.1922080],
         [-1.1922080, -1.1922080, -1.1922080],
-        [ 1.1922080,  1.1922080, -1.1922080],
+        [1.1922080, 1.1922080, -1.1922080],
     ]
 )
 method = "PBE0"

python/dftd3/__init__.py

@@ -16,6 +16,6 @@
 """Python API for the DFT-D3 dispersion model"""
 
 # make sure we have a CFFI available
-import cffi
+import cffi  # noqa
 
 __version__ = "1.4.0"

python/dftd3/ase.py

@@ -99,13 +99,21 @@
        [-0.        ,  0.00004060, -0.00004786]])
 """
 
-try:
-    import ase
-except ModuleNotFoundError:
-    raise ModuleNotFoundError("This submodule requires ASE installed")
-
 from typing import List, Optional
 
+try:
+    from ase.calculators.calculator import (
+        Calculator,
+        InputError,
+        CalculationFailed,
+        all_changes,
+    )
+    from ase.calculators.mixing import SumCalculator
+    from ase.atoms import Atoms
+    from ase.units import Hartree, Bohr
+except ModuleNotFoundError as e:
+    raise ModuleNotFoundError("This submodule requires ASE installed") from e
+
 from .interface import (
     DispersionModel,
     DampingParam,
@@ -117,15 +125,6 @@
     CSODampingParam,
     ZDampingParam,
 )
-from ase.calculators.calculator import (
-    Calculator,
-    InputError,
-    CalculationFailed,
-    all_changes,
-)
-from ase.calculators.mixing import SumCalculator
-from ase.atoms import Atoms
-from ase.units import Hartree, Bohr
 
 
 _damping_param = {

python/dftd3/library.py

@@ -285,7 +285,9 @@ def new_z_damping(
 
 def load_z_damping(method: str, atm: bool) -> ParamHandle:
     """Load Z damping parameters from internal storage"""
-    return ParamHandle.with_gc(error_check(lib.dftd3_load_z_damping)(_char(method), atm))
+    return ParamHandle.with_gc(
+        error_check(lib.dftd3_load_z_damping)(_char(method), atm)
+    )
 
 
 def update_structure(

python/dftd3/qcschema.py

@@ -368,9 +368,7 @@ def run_qcschema(input_data):
 
     if schema_version == 1:
         return qcel_v1.AtomicResult(**ret_data)
-    
+
     if "error" in ret_data:
-        return qcel_v2.FailedOperation(
-            input_data=atomic_input, error=ret_data["error"]
-        )
+        return qcel_v2.FailedOperation(input_data=atomic_input, error=ret_data["error"])
     return qcel_v2.AtomicResult(**ret_data)

python/dftd3/test_interface.py

@@ -281,7 +281,9 @@ def test_b97d_d3_op(atm: bool, model: DispersionModel) -> None:
 
 def test_pbe_d3_z(atm: bool, model: DispersionModel) -> None:
     ref = -0.005741490224533363 if atm else -0.005841389688523762
-    res = model.get_dispersion(ZDampingParam(a1=200770.0, s9=1.0 if atm else 0.0), grad=False)
+    res = model.get_dispersion(
+        ZDampingParam(a1=200770.0, s9=1.0 if atm else 0.0), grad=False
+    )
     assert approx(res.get("energy")) == ref