bump ruff pre-commit hook to v0.1.5

.pre-commit-config.yaml

@@ -2,7 +2,7 @@ default_language_version:
   python: python3
 repos:
 - repo: https://github.com/charliermarsh/ruff-pre-commit
-  rev: v0.1.3
+  rev: v0.1.5
   hooks:
   - id: ruff
     args: [--fix]

src/atomate2/common/jobs/__init__.py

@@ -1,2 +1,3 @@
 """DFT code agnostic jobs."""
+
 from .utils import structure_to_conventional, structure_to_primitive

src/atomate2/common/schemas/elastic.py

@@ -1,4 +1,5 @@
 """Schemas for elastic tensor fitting and related properties."""
+
 from copy import deepcopy
 from typing import Optional
 

src/atomate2/cp2k/schemas/calc_types/_generate.py

@@ -1,4 +1,5 @@
 """Module to define various calculation types as Enums for CP2K."""
+
 from itertools import product
 from pathlib import Path
 
@@ -18,8 +19,8 @@
 _RUN_TYPES = []
 for functional_class in _RUN_TYPE_DATA:
     for rt in _RUN_TYPE_DATA[functional_class]:
-        for vdw in ["", "-RVV10", "-LMKLL", "-DRSLL", "-D3", "-D2", "-D3(BJ)"]:
-            for u in ["", "+U"]:
+        for vdw in ("", "-RVV10", "-LMKLL", "-DRSLL", "-D3", "-D2", "-D3(BJ)"):
+            for u in ("", "+U"):
                 _RUN_TYPES.append(f"{rt}{vdw}{u}")  # noqa: PERF401
 
 
@@ -52,11 +53,11 @@ class {enum_name}(ValueEnum):
 )
 
 
-def get_calc_type_key(rt) -> str:
-    """Conveniece function for readability."""
-    s = "_".join(rt.split())
-    s = s.replace("+", "_").replace("-", "_").replace("(", "_").replace(")", "")
-    return f"{s}"
+def get_calc_type_key(rt: str) -> str:
+    """Get the calc_type key from the run_type. Convenience function for readability."""
+    out = "_".join(rt.split())
+    out = out.replace("+", "_").replace("-", "_").replace("(", "_").replace(")", "")
+    return f"{out}"
 
 
 calc_type_enum = get_enum_source(
@@ -69,8 +70,8 @@ def get_calc_type_key(rt) -> str:
 )
 
 
-with open(Path(__file__).parent / "enums.py", "w") as f:
-    f.write(
+with open(Path(__file__).parent / "enums.py", "w") as file:
+    file.write(
         """\"\"\"
 Autogenerated Enums for CP2K RunType, TaskType, and CalcType
 Do not edit this by hand. Edit generate.py or run_types.yaml instead
@@ -79,9 +80,9 @@ def get_calc_type_key(rt) -> str:
 
 """
     )
-    f.write(run_type_enum)
-    f.write("\n\n")
-    f.write(task_type_enum)
-    f.write("\n\n")
-    f.write(calc_type_enum)
-    f.write("\n")
+    file.write(run_type_enum)
+    file.write("\n\n")
+    file.write(task_type_enum)
+    file.write("\n\n")
+    file.write(calc_type_enum)
+    file.write("\n")

src/atomate2/cp2k/schemas/calc_types/utils.py

@@ -1,4 +1,5 @@
 """Module to define various calculation types as Enums for CP2K."""
+
 from collections.abc import Iterable
 from pathlib import Path
 

src/atomate2/forcefields/flows/__init__.py

@@ -1,2 +1,3 @@
 """Flows for forcefields."""
+
 from .relax import CHGNetVaspRelaxMaker, M3GNetVaspRelaxMaker

src/atomate2/forcefields/utils.py

@@ -6,6 +6,7 @@
 and the following copyright applies:
 Copyright (c) 2022, Materials Virtual Lab.
 """
+
 from __future__ import annotations
 
 import contextlib

src/atomate2/settings.py

@@ -1,4 +1,5 @@
 """Settings for atomate2."""
+
 from __future__ import annotations
 
 import warnings