pre-commit autoupdate

.pre-commit-config.yaml

@@ -8,8 +8,8 @@ ci:
 default_language_version:
   python: python3
 repos:
-- repo: https://github.com/charliermarsh/ruff-pre-commit
-  rev: v0.6.9
+- repo: https://github.com/astral-sh/ruff-pre-commit
+  rev: v0.8.1
   hooks:
   - id: ruff
     args: [--fix]
@@ -26,7 +26,7 @@ repos:
   hooks:
   - id: black
 - repo: https://github.com/asottile/blacken-docs
-  rev: 1.19.0
+  rev: 1.19.1
   hooks:
   - id: blacken-docs
     additional_dependencies: [black]
@@ -39,7 +39,7 @@ repos:
   - id: rst-directive-colons
   - id: rst-inline-touching-normal
 - repo: https://github.com/pre-commit/mirrors-mypy
-  rev: v1.11.2
+  rev: v1.13.0
   hooks:
   - id: mypy
     files: ^autoplex/.*\.py$

src/autoplex/auto/rss/jobs.py

@@ -16,7 +16,7 @@
 from autoplex.data.rss.jobs import do_rss_multi_node
 from autoplex.fitting.common.flows import MLIPFitMaker
 
-__all__ = ["initial_rss", "do_rss_iterations"]
+__all__ = ["do_rss_iterations", "initial_rss"]
 
 logging.basicConfig(
     level=logging.INFO, format="%(asctime)s - %(levelname)s - %(message)s"

src/autoplex/benchmark/phonons/jobs.py

@@ -38,18 +38,9 @@ def write_benchmark_metrics(
         encoding="utf-8",
     ) as file:
         file.write(
-            "%-11s%-11s%-12s%-18s%-12s%-16s%-16s%-16s%-18s"
-            % (
-                "Potential",
-                "Structure",
-                "MPID",
-                "Displacement (Å)",
-                "RMSE (THz)",
-                "imagmodes(pot)",
-                "imagmodes(dft)",
-                "Database type",
-                "(Hyper-)Parameters",
-            )
+            f"{'Potential':<11}{'Structure':<11}{'MPID':<12}{'Displacement (Å)':<18}"
+            f"{'RMSE (THz)':<12}{'imagmodes(pot)':<16}{'imagmodes(dft)':<16}"
+            f"{'Database type':<16}{'(Hyper-)Parameters':<18}"
         )
 
     for metric in metrics_flattened:

src/autoplex/data/common/flows.py

@@ -37,7 +37,7 @@
     flatten,
 )
 
-__all__ = ["GenerateTrainingDataForTesting", "DFTStaticLabelling"]
+__all__ = ["DFTStaticLabelling", "GenerateTrainingDataForTesting"]
 
 logging.basicConfig(level=logging.DEBUG, format="[%(levelname)s] %(message)s")
 

src/autoplex/data/phonons/flows.py

@@ -32,9 +32,9 @@
 
 __all__ = [
     "DFTPhononMaker",
-    "MLPhononMaker",
     "IsoAtomMaker",
     "IsoAtomStaticMaker",
+    "MLPhononMaker",
     "RandomStructuresDataGenerator",
     "TightDFTStaticMaker",
 ]

src/autoplex/data/rss/utils.py

@@ -316,10 +316,10 @@ def index_shuffle(self, atoms, ind):
     def __repr__(self):
         """Return a representation of the constraint."""
         if self._type == "two atoms":
-            return "Hookean(%d, %d)" % tuple(self.indices)
+            return f"Hookean({self.indices[0]}, {self.indices[1]})"
         if self._type == "point":
-            return "Hookean(%d) to cartesian" % self.index
-        return "Hookean(%d) to plane" % self.index
+            return f"Hookean({self.index}) to cartesian"
+        return f"Hookean({self.index}) to plane"
 
 
 def process_rss(

src/autoplex/fitting/common/flows.py

@@ -19,8 +19,8 @@
 )
 
 __all__ = [
-    "MLIPFitMaker",
     "DataPreprocessing",
+    "MLIPFitMaker",
 ]