[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -1,15 +1,15 @@
 repos:
 - repo: https://github.com/astral-sh/ruff-pre-commit
   # Ruff version.
-  rev: v0.15.7
+  rev: v0.16.10
   hooks:
     # Run the linter.
     - id: ruff
       args: [ --fix, --unsafe-fixes]
     # Run the formatter.
     - id: ruff-format
 - repo: https://github.com/pre-commit/mirrors-mypy
-  rev: v1.19.1
+  rev: v2.4.0
   hooks:
   - id: mypy
     files: ^pymatgen/
@@ -20,7 +20,7 @@ repos:
     - tokenize-rt==4.1.0
     - types-pkg_resources==0.1.2
 - repo: https://github.com/codespell-project/codespell
-  rev: v2.4.2
+  rev: v2.4.3
   hooks:
   - id: codespell
     name: codespell

tests/conftest.py

@@ -1,7 +1,7 @@
 from collections import defaultdict
 from pathlib import Path
-import numpy as np
 
+import numpy as np
 import pytest
 from monty.serialization import loadfn
 from pymatgen.analysis.defects.core import PeriodicSite, Substitution
@@ -90,8 +90,8 @@ def get_data(q):
         )
         return def_entry, frey_summary
 
-    defect_entries = dict()
-    plot_data = dict()
+    defect_entries = {}
+    plot_data = {}
     for qq in [-2, -1, 0, 1]:
         defect_entry, frey_summary = get_data(qq)
         defect_entries[qq] = defect_entry
@@ -106,7 +106,7 @@ def chgcar_fe3o4(test_dir):
 
 @pytest.fixture(scope="session")
 def v_ga(test_dir):
-    res = dict()
+    res = {}
     for q1, q2 in [(0, -1), (-1, 0)]:
         ccd_dir = test_dir / f"v_Ga/ccd_{q1}_{q2}"
         vaspruns = [Vasprun(ccd_dir / f"{i}/vasprun.xml") for i in [0, 1, 2]]

tests/test_ccd.py

@@ -178,7 +178,7 @@ def test_dielectric_func(test_dir) -> None:
     assert isinstance(df, pd.DataFrame)
     assert len(df) == 11
 
-    df, cmap, norm = plot_optical_transitions(
+    df, _cmap, _norm = plot_optical_transitions(
         hd0,
         kpt_index=-100,
         band_window=5,

tests/test_recombination.py

@@ -35,7 +35,7 @@ def test_get_vibronic_matrix_elements() -> None:
     for m, n in itertools.product(range(Ni), range(Nf)):
         ovl[m, n] = analytic_overlap_NM(dQ, omega_i, omega_f, m, n)
 
-    e, matel = get_mQn(
+    _e, matel = get_mQn(
         omega_i=omega_i, omega_f=omega_f, m_init=0, Nf=Nf, dQ=dQ, ovl=ovl
     )
     ref_result = [0.0, 3984589.0407885523, 0.0, 0.0, 0.0]

tests/test_thermo.py

@@ -226,7 +226,7 @@ def test_formation_energy_diagram_numerical(formation_energy_diagram) -> None:
 
 def test_competing_phases(formation_energy_diagram) -> None:
     fed = copy.deepcopy(formation_energy_diagram)
-    cp_at_point = dict()
+    cp_at_point = {}
     for chempot_, competing_phases_ in zip(fed.chempot_limits, fed.competing_phases):
         key = ",".join([f"{k}:{v:0.2f}" for k, v in chempot_.items()])
         cp_at_point[key] = set(competing_phases_.keys())
@@ -247,7 +247,7 @@ def test_multi(
     bulk_dos = bulk_vasprun.complete_dos
     _, vbm = bulk_dos.get_cbm_vbm()
     bulk_entry = bulk_vasprun.get_computed_entry(inc_structure=False)
-    defect_entries, plot_data = defect_entries_and_plot_data_Mg_Ga
+    defect_entries, _plot_data = defect_entries_and_plot_data_Mg_Ga
     def_ent_list = list(defect_entries.values())
 
     with pytest.raises(
@@ -306,7 +306,7 @@ def test_formation_from_directory(
     for q in [-1, 0, 1]:
         qq.append(q)
         dmap = {"bulk": sc_dir / "bulk_sc"}
-        dmap.update(zip(qq, map(lambda x: sc_dir / f"q={x}", qq)))
+        dmap.update(zip(qq, (sc_dir / f"q={x}" for x in qq)))
         assert len(dmap) == len(qq) + 1
         fed = FormationEnergyDiagram.with_directories(
             directory_map=dmap,

tests/test_utils.py

@@ -11,8 +11,8 @@
     get_plane_spacing,
     group_docs,
 )
-from pymatgen.core.structure_matcher import StructureMatcher
 from pymatgen.core.periodic_table import Specie
+from pymatgen.core.structure_matcher import StructureMatcher
 from pymatgen.io.vasp.outputs import Chgcar