Switch to ruff for linting & formatting

pyproject.toml

@@ -57,18 +57,18 @@ namespaces = false
 
 ### ======================================================================== ###
 
-[tool.black]
-extend-exclude = """
-    /python/rascaline/rascaline/_c_api\\.py
-"""
 
-[tool.isort]
-profile = "black"
-line_length = 88
-indent = 4
-include_trailing_comma = true
-lines_after_imports = 2
-known_first_party = ["rascaline", "save_data"]
+[tool.ruff.lint]
+select = ["E", "F", "B", "I"]
+ignore = ["B018", "B904"]
+
+[tool.ruff.lint.isort]
+lines-after-imports = 2
+known-first-party = ["rascaline"]
+known-third-party = ["torch"]
+
+[tool.ruff.format]
+docstring-code-format = true
 
 ### ======================================================================== ###
 

python/rascaline/rascaline/systems/base.py

@@ -86,7 +86,6 @@ class SystemBase:
     ...
     ...     def pairs_containing(self, atom):
     ...         raise NotImplementedError("this system does not have a neighbors list")
-    ...
     >>> system = SimpleSystem(
     ...     types=np.random.randint(2, size=25, dtype=np.int32),
     ...     positions=6 * np.random.uniform(size=(25, 3)),
@@ -112,7 +111,6 @@ class SystemBase:
     ...     calculator.compute(system, use_native_system=False)
     ... except rascaline.RascalError as e:
     ...     raise e.__cause__
-    ...
     Traceback (most recent call last):
         ...
     NotImplementedError: this system does not have a neighbors list

python/rascaline/rascaline/utils/_backend.py

@@ -37,7 +37,6 @@ class TorchTensor:
         pass
 
     class TorchModule:
-
         def __call__(self, *arg, **kwargs):
             return self.forward(*arg, **kwargs)
 

python/rascaline/rascaline/utils/clebsch_gordan/_coefficients.py

@@ -191,7 +191,6 @@ def _build_dense_cg_coeff_dict(
             for o3_lambda in range(
                 max(l1, l2) - min(l1, l2), min(lambda_max, (l1 + l2)) + 1
             ):
-
                 complex_cg = _dispatch.to(
                     wigners.clebsch_gordan_array(l1, l2, o3_lambda),
                     backend=arrays_backend,

python/rascaline/rascaline/utils/clebsch_gordan/_density_correlations.py

@@ -175,7 +175,6 @@ def _density_correlations(
         # Perform iterative CG tensor products
         new_lambda_names: List[str] = []
         for i_correlation in range(self._n_correlations):
-
             # Increment the density property dimension names
             density = _increment_property_names(density, 1)
 

python/rascaline/rascaline/utils/clebsch_gordan/_utils.py

@@ -112,7 +112,6 @@ def _compute_output_keys(
     combinations: List[Tuple[int, int]] = []
     for key_1_i in range(len(keys_1)):
         for key_2_i in range(len(keys_2)):
-
             # Get the keys
             key_1 = keys_1.entry(key_1_i)
             key_2 = keys_2.entry(key_2_i)
@@ -131,7 +130,6 @@ def _compute_output_keys(
             for o3_lambda in range(
                 abs(o3_lambda_1 - o3_lambda_2), abs(o3_lambda_1 + o3_lambda_2) + 1
             ):
-
                 # Calculate new sigma
                 o3_sigma = int(
                     o3_sigma_1

python/rascaline/rascaline/utils/splines/splines.py

@@ -396,7 +396,6 @@ class RadialIntegralFromFunction(RadialIntegralSplinerBase):
 
     >>> def radial_integral(n, ell, r):
     ...     return np.sin(r)
-    ...
 
     and provide this as input to the spline generator
 
@@ -686,7 +685,6 @@ def integrand(
     def _radial_integral_custom(
         self, n: int, ell: int, positions: np.ndarray, derivative: bool = False
     ) -> np.ndarray:
-
         P_ell = legendre(ell)
 
         if derivative:

python/rascaline/tests/utils/utils.py

@@ -7,16 +7,9 @@
 
 # Try to import some modules
 ase = pytest.importorskip("ase")
-import ase.io  # noqa: E402
+import ase.io  # noqa: E402,F811
 
 
-try:
-    import torch  # noqa: F401
-
-    HAS_TORCH = True
-except ImportError:
-    HAS_TORCH = False
-
 try:
     import metatensor.operations
 

tox.ini

@@ -141,35 +141,24 @@ commands =
 
 
 [testenv:lint]
-description =
-    lint the Python code with flake8 (code linter), black (code formatter), and isort
-    (sorting of imports)
+description = Run linters and formatter
 package = skip
 deps =
-    black
-    blackdoc
-    flake8
-    flake8-bugbear
-    isort
+    ruff
 
 commands =
-    flake8 {[testenv]lint-folders}
-    black --check --diff {[testenv]lint-folders}
-    blackdoc --check --diff {[testenv]lint-folders}
-    isort --check-only --diff {[testenv]lint-folders}
+    ruff format --diff {[testenv]lint-folders}
+    ruff check {[testenv]lint-folders}
 
 
 [testenv:format]
 description = Abuse tox to do actual formatting on all files.
 package = skip
 deps =
-    black
-    blackdoc
-    isort
+    ruff
 commands =
-    black {[testenv]lint-folders}
-    blackdoc {[testenv]lint-folders}
-    isort {[testenv]lint-folders}
+    ruff format {[testenv]lint-folders}
+    ruff check --fix-only {[testenv]lint-folders}
 
 
 [testenv:build-python]