chore(pre-commit): ensure pre-commit is applied

harryswift01 · harryswift01 · commit 50ce32587bec · 2026-03-27T16:24:14.000Z
diff --git a/tests/regression/cases.py b/tests/regression/cases.py
@@ -1,5 +1,6 @@
 from dataclasses import dataclass
 from pathlib import Path
+
 import pytest
 
 
@@ -16,6 +17,7 @@ class RegressionCase:
         config_path (Path): Path to the YAML configuration file defining the scenario.
         baseline_path (Path): Path to the expected baseline JSON output.
     """
+
     system: str
     config_path: Path
     baseline_path: Path
@@ -74,4 +76,4 @@ def discover_cases():
                 )
             )
 
-    return cases
+    return cases
diff --git a/tests/regression/configs/benzaldehyde/axes_off.yaml b/tests/regression/configs/benzaldehyde/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/benzaldehyde/frame_window.yaml b/tests/regression/configs/benzaldehyde/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/benzaldehyde/selection_subset.yaml b/tests/regression/configs/benzaldehyde/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/benzene/axes_off.yaml b/tests/regression/configs/benzene/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/benzene/frame_window.yaml b/tests/regression/configs/benzene/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/benzene/selection_subset.yaml b/tests/regression/configs/benzene/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/cyclohexane/axes_off.yaml b/tests/regression/configs/cyclohexane/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/cyclohexane/frame_window.yaml b/tests/regression/configs/cyclohexane/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/cyclohexane/selection_subset.yaml b/tests/regression/configs/cyclohexane/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/dna/axes_off.yaml b/tests/regression/configs/dna/axes_off.yaml
@@ -11,4 +11,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/dna/frame_window.yaml b/tests/regression/configs/dna/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/dna/selection_subset.yaml b/tests/regression/configs/dna/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/ethyl-acetate/axes_off.yaml b/tests/regression/configs/ethyl-acetate/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/ethyl-acetate/frame_window.yaml b/tests/regression/configs/ethyl-acetate/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/ethyl-acetate/selection_subset.yaml b/tests/regression/configs/ethyl-acetate/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/methane/axes_off.yaml b/tests/regression/configs/methane/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/methane/frame_window.yaml b/tests/regression/configs/methane/frame_window.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   temperature: 112.0
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/methane/selection_subset.yaml b/tests/regression/configs/methane/selection_subset.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   temperature: 112.0
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/methanol/axes_off.yaml b/tests/regression/configs/methanol/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/methanol/frame_window.yaml b/tests/regression/configs/methanol/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/methanol/selection_subset.yaml b/tests/regression/configs/methanol/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/octonol/axes_off.yaml b/tests/regression/configs/octonol/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/octonol/frame_window.yaml b/tests/regression/configs/octonol/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/octonol/selection_subset.yaml b/tests/regression/configs/octonol/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/water/axes_off.yaml b/tests/regression/configs/water/axes_off.yaml
@@ -12,4 +12,4 @@ run1:
   file_format: "MDCRD"
   kcal_force_units: True
   search_type: "grid"
-  customised_axes: false
+  customised_axes: false
diff --git a/tests/regression/configs/water/frame_window.yaml b/tests/regression/configs/water/frame_window.yaml
@@ -11,4 +11,4 @@ run1:
   step: 2
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/configs/water/selection_subset.yaml b/tests/regression/configs/water/selection_subset.yaml
@@ -11,4 +11,4 @@ run1:
   step: 1
   file_format: "MDCRD"
   kcal_force_units: True
-  search_type: "grid"
+  search_type: "grid"
diff --git a/tests/regression/conftest.py b/tests/regression/conftest.py
@@ -63,4 +63,4 @@ def pytest_collection_modifyitems(
     skip_slow = pytest.mark.skip(reason="Skipped slow test (use --run-slow to run).")
     for item in items:
         if "slow" in item.keywords:
-            item.add_marker(skip_slow)
+            item.add_marker(skip_slow)
diff --git a/tests/regression/test_regression.py b/tests/regression/test_regression.py
@@ -7,8 +7,8 @@
 import numpy as np
 import pytest
 
-from tests.regression.helpers import run_codeentropy_with_config
 from tests.regression.cases import discover_cases
+from tests.regression.helpers import run_codeentropy_with_config
 
 
 def _group_index(payload: dict[str, Any]) -> dict[str, dict[str, Any]]:
@@ -66,7 +66,9 @@ def _compare_grouped(
         base_components = base_g.get("components", {})
         got_components = got_g.get("components", {})
 
-        if not isinstance(base_components, dict) or not isinstance(got_components, dict):
+        if not isinstance(base_components, dict) or not isinstance(
+            got_components, dict
+        ):
             mismatches.append(f"group {gid}: components must be dicts")
             continue
 
@@ -96,7 +98,8 @@ def _compare_grouped(
                 )
             except AssertionError:
                 mismatches.append(
-                    f"group {gid} total: expected={base_g['total']} got={got_g.get('total')}"
+                    f"group {gid} total: expected={base_g['total']} "
+                    f"got={got_g.get('total')}"
                 )
 
     assert not mismatches, "Mismatches:\n" + "\n".join("  " + m for m in mismatches)
@@ -119,10 +122,10 @@ def test_regression_matches_baseline(
     Args:
         tmp_path (Path): Temporary directory provided by pytest.
         case (RegressionCase): Parameterized regression case.
-        request (pytest.FixtureRequest): Pytest request object for accessing CLI options.
+        request (pytest.FixtureRequest): Pytest request object for accessing CLI options
 
     Raises:
-        AssertionError: If the output does not match the baseline or baseline is missing.
+        AssertionError: If the output does not match the baseline or baseline is missing
     """
     system = case.system
     config_path = case.config_path
