[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -2,15 +2,15 @@
 # See https://pre-commit.com/hooks.html for more hooks
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v3.2.0
+  rev: v6.0.0
   hooks:
   -   id: trailing-whitespace
   -   id: end-of-file-fixer
   -   id: check-added-large-files
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
   # Ruff version.
-  rev: v0.12.7
+  rev: v0.16.4
   hooks:
     # Run the linter.
     - id: ruff-check

benchmark/benchmark.py

@@ -12,6 +12,7 @@
 from typing import Any
 
 import tomllib
+from chemfit.async_wrapper_cob import AsyncWrapperCOB
 from dask.distributed import Client
 from loky import ProcessPoolExecutor
 from mpi4py import MPI
@@ -20,7 +21,6 @@
     EvaluateContext,
     QuantityComputerObjectiveFunction,
 )
-from chemfit.async_wrapper_cob import AsyncWrapperCOB
 from chemfit.combined_objective_function import CombinedObjectiveFunction
 from chemfit.mpi_wrapper_cob import MPIWrapperCOB
 from chemfit.wrap_funcs import to_quantity_computer

tests/test_scme_fitter.py

@@ -210,8 +210,9 @@ def construct_objective_function(
 
     for p, t, e in zip(paths, tags, energies):
         ob_term = QuantityComputerObjectiveFunction(
-            loss_function=lambda quants, e=e: (quants["energy"] - e) ** 2
-            / quants["n_atoms"] ** 2,
+            loss_function=lambda quants, e=e: (
+                (quants["energy"] - e) ** 2 / quants["n_atoms"] ** 2
+            ),
             quantity_computer=SinglePointASEComputer(
                 calc_factory=scme_factories.SCMECalculatorFactory(
                     default_scme_params=DEFAULT_PARAMS,