Merge pull request #1651 from pyiron/pre-commit-ci-update-config

[pre-commit.ci] pre-commit autoupdate
pyiron · Jan 14, 2025 · f1d9e40 · f1d9e40
2 parents 478788c + 44d2426
commit f1d9e40
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Showing 6 changed files with 25 additions and 29 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -1,6 +1,6 @@
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.8.6
+    rev: v0.9.1
     hooks:
       - id: ruff
         name: ruff lint

diff --git a/notebooks/integration/InteractiveOutputTest.ipynb b/notebooks/integration/InteractiveOutputTest.ipynb
@@ -125,12 +125,12 @@
    ],
    "source": [
     "for i in range(10):\n",
-    "    assert (\n",
-    "        j.output.forces.shape[0] == i + 1\n",
-    "    ), \"Forces shape does not match number of taken steps\"\n",
-    "    assert (\n",
-    "        j.output.cells.shape[0] == i + 1\n",
-    "    ), \"Cells shape does not match number of taken steps\"\n",
+    "    assert j.output.forces.shape[0] == i + 1, (\n",
+    "        \"Forces shape does not match number of taken steps\"\n",
+    "    )\n",
+    "    assert j.output.cells.shape[0] == i + 1, (\n",
+    "        \"Cells shape does not match number of taken steps\"\n",
+    "    )\n",
     "    j.structure.positions[0, :] += [0.1, 0.1, 0.1]\n",
     "    j.run()"
    ]
@@ -213,12 +213,12 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "assert (\n",
-    "    j.output.forces.shape == jl.output.forces.shape\n",
-    "), \"Forces shape not identical after re-loading the job\"\n",
-    "assert (\n",
-    "    j.output.cells.shape == jl.output.cells.shape\n",
-    "), \"Cells shape not identical after re-loading the job\""
+    "assert j.output.forces.shape == jl.output.forces.shape, (\n",
+    "    \"Forces shape not identical after re-loading the job\"\n",
+    ")\n",
+    "assert j.output.cells.shape == jl.output.cells.shape, (\n",
+    "    \"Cells shape not identical after re-loading the job\"\n",
+    ")"
    ]
   }
  ],

diff --git a/pyiron_atomistics/sphinx/base.py b/pyiron_atomistics/sphinx/base.py
@@ -1032,15 +1032,12 @@ def set_convergence_precision(
             ionic_force_tolerance = ionic_forces
         if ionic_energy is not None:
             ionic_energy_tolerance = ionic_energy
-        assert (
-            ionic_energy_tolerance is None or ionic_energy_tolerance > 0
-        ), "ionic_energy_tolerance must be a positive float"
-        assert (
-            ionic_force_tolerance is None or ionic_force_tolerance > 0
-        ), "ionic_force_tolerance must be a positive float"
-        assert (
-            electronic_energy is None or electronic_energy > 0
-        ), "electronic_energy must be a positive float"
+        cond = ionic_energy_tolerance is None or ionic_energy_tolerance > 0
+        assert cond, "ionic_energy_tolerance must be a positive float"
+        cond = ionic_force_tolerance is None or ionic_force_tolerance > 0
+        assert cond, "ionic_force_tolerance must be a positive float"
+        cond = electronic_energy is None or electronic_energy > 0
+        assert cond, "electronic_energy must be a positive float"
         if ionic_energy_tolerance is not None or ionic_force_tolerance is not None:
             # self.input["dE"] = ionic_energy_tolerance
             # self.input["dF"] = ionic_force_tolerance
@@ -1312,9 +1309,8 @@ def _get_potential_path(
                 potential_path = potentials.find_potential_file(
                     path=potentials.find_default(new_element)["Filename"].values[0][0]
                 )
-                assert os.path.isfile(
-                    potential_path
-                ), "such a file does not exist in the pp directory"
+                cond = os.path.isfile(potential_path)
+                assert cond, "such a file does not exist in the pp directory"
             elif elem in modified_elements.keys():
                 new_element = modified_elements[elem]
                 if os.path.isabs(new_element):

diff --git a/pyiron_atomistics/sphinx/output_parser.py b/pyiron_atomistics/sphinx/output_parser.py
@@ -511,8 +511,8 @@ def get_psi_rec(self, i, ispin, ik, compact=False):
         ispin = np.arange(self.n_spin)[ispin]
 
         off = self._n_gk[ik] * (i + ispin * self.n_states)
-        psire = self.wfile[f"psi-{ik+1}.re"][off : off + self._n_gk[ik]]
-        psiim = self.wfile[f"psi-{ik+1}.im"][off : off + self._n_gk[ik]]
+        psire = self.wfile[f"psi-{ik + 1}.re"][off : off + self._n_gk[ik]]
+        psiim = self.wfile[f"psi-{ik + 1}.im"][off : off + self._n_gk[ik]]
         compact_wave = psire + 1j * psiim
         if compact:
             return compact_wave

diff --git a/tests/atomic/master/test_murnaghan.py b/tests/atomic/master/test_murnaghan.py
@@ -120,7 +120,7 @@ def test_fitting_routines(self):
                 ax=ax,
                 plot_kwargs={"color": "black", "label": f"plot{i}", "marker": "x"},
             )
-            ax.set_title(f"Axis {i+1}")
+            ax.set_title(f"Axis {i + 1}")
             self.assertEqual(len(ax.lines), 2)
         with self.subTest(msg="standard polynomial fit"):
             self.assertAlmostEqual(-90.71969974284912, murn.equilibrium_energy)

diff --git a/tests/vasp/test_vasp.py b/tests/vasp/test_vasp.py
@@ -547,7 +547,7 @@ def test_kspacing(self):
             self.assertNotIn(
                 "KPOINTS",
                 job_kspace.files.list(),
-                "'KPOINTS' file written even when " "KPACING tag is present in INCAR",
+                "'KPOINTS' file written even when KPACING tag is present in INCAR",
             )
 
             self.assertTrue(len(w) <= 2)