Update pre-commit ruff version

.pre-commit-config.yaml

@@ -10,7 +10,7 @@ repos:
   - id: check-added-large-files
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.5.7
+  rev: v0.6.1
   hooks:
   - id: ruff
     args: [ "--fix", "--show-fixes" ]

test/conftest.py

@@ -4,8 +4,9 @@
 
 import pathlib
 
-import phelel
 import pytest
+
+import phelel
 from phelel import Phelel
 from phelel.api_phelel import PhelelDataset
 from phelel.interface.vasp.file_IO import (

test/cui/test_phelel_cui.py

@@ -8,6 +8,7 @@
 from typing import Optional
 
 import pytest
+
 from phelel.cui.phelel_script import main
 
 cwd = pathlib.Path(__file__).parent

test/interface/test_phelel_yaml.py

@@ -4,11 +4,12 @@
 from pathlib import Path
 
 import numpy as np
-import phelel
 import yaml
-from phelel.interface.phelel_yaml import PhelelYaml, load_phelel_yaml
 from phonopy.structure.cells import isclose
 
+import phelel
+from phelel.interface.phelel_yaml import PhelelYaml, load_phelel_yaml
+
 cwd = Path(__file__).parent
 
 

test/interface/vasp/test_derivatives.py

@@ -3,6 +3,7 @@
 from pathlib import Path
 
 import numpy as np
+
 from phelel import Phelel
 from phelel.interface.phelel_yaml import PhelelYaml
 from phelel.interface.vasp.derivatives import (

test/test_api_phelel.py

@@ -4,6 +4,7 @@
 
 import h5py
 import numpy as np
+
 from phelel import Phelel
 from phelel.file_IO import read_phelel_params_hdf5
 from phelel.utils.data import cmplx2real

test/utils/test_lattice_points.py

@@ -3,6 +3,7 @@
 import os
 
 import numpy as np
+
 from phelel.utils.lattice_points import get_lattice_points
 
 current_dir = os.path.dirname(os.path.abspath(__file__))

test/utils/test_spherical_harmonics.py

@@ -3,6 +3,7 @@
 import pathlib
 
 import numpy as np
+
 from phelel.utils.spherical_harmonics import (
     LxLyLzMatrices,
     SHRotationMatrices,

test/utils/test_spinor.py

@@ -3,6 +3,7 @@
 import pathlib
 
 import numpy as np
+
 from phelel.utils.spinor import PauliMatrices, SpinorRotationMatrices, SxSySzMatrices
 
 cwd = pathlib.Path(__file__).parent

test/velph/cli/init/test_cmd_init.py

@@ -10,6 +10,12 @@
 import numpy as np
 import pytest
 import tomli
+from phono3py.phonon.grid import BZGrid, get_ir_grid_points
+from phonopy.interface.calculator import read_crystal_structure
+from phonopy.interface.phonopy_yaml import load_phonopy_yaml
+from phonopy.structure.atoms import PhonopyAtoms
+from phonopy.structure.cells import get_primitive
+
 from phelel.velph.cli.init.init import (
     _collect_init_params,
     _determine_cell_choices,
@@ -30,11 +36,6 @@
     get_symmetry_dataset,
 )
 from phelel.velph.templates import default_template_dict
-from phono3py.phonon.grid import BZGrid, get_ir_grid_points
-from phonopy.interface.calculator import read_crystal_structure
-from phonopy.interface.phonopy_yaml import load_phonopy_yaml
-from phonopy.structure.atoms import PhonopyAtoms
-from phonopy.structure.cells import get_primitive
 
 cwd = pathlib.Path(__file__).parent
 

test/velph/cli/phono3py/init/test_phono3py_init.py

@@ -3,6 +3,7 @@
 import numpy as np
 import pytest
 import tomli
+
 from phelel.velph.cli.phono3py.init import run_init
 
 

test/velph/cli/supercell/differentiate/test_differentiate.py

@@ -2,8 +2,9 @@
 
 import pathlib
 
-import phelel
 import pytest
+
+import phelel
 from phelel.velph.cli.supercell.differentiate import run_derivatives
 
 cwd = pathlib.Path(__file__).parent

test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py

@@ -4,6 +4,7 @@
 
 import numpy as np
 import tomli
+
 from phelel.velph.cli.supercell.init import run_init
 
 cwd = Path(__file__).parent

test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py

@@ -4,6 +4,7 @@
 
 import numpy as np
 import tomli
+
 from phelel.velph.cli.supercell.init import run_init
 
 cwd = Path(__file__).parent

test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py

@@ -4,6 +4,7 @@
 
 import numpy as np
 import tomli
+
 from phelel.velph.cli.supercell.init import run_init
 
 cwd = Path(__file__).parent

test/velph/cli/supercell/init/test_supercell_init.py

@@ -6,6 +6,7 @@
 import numpy as np
 import pytest
 import tomli
+
 from phelel.velph.cli.supercell.init import run_init
 
 cwd = Path(__file__).parent

test/velph/cli/test_unitls_kspacing_to_mesh.py

@@ -2,6 +2,7 @@
 
 import numpy as np
 import pytest
+
 from phelel.velph.cli.utils import kspacing_to_mesh
 
 

test/velph/cli/test_utils.py

@@ -6,11 +6,12 @@
 from collections.abc import Callable
 
 import numpy as np
-from phelel.velph.cli.utils import get_reduced_cell, get_scheduler_dict
-from phelel.velph.templates import default_template_dict
 from phonopy.interface.phonopy_yaml import read_cell_yaml
 from phonopy.structure.atoms import PhonopyAtoms
 
+from phelel.velph.cli.utils import get_reduced_cell, get_scheduler_dict
+from phelel.velph.templates import default_template_dict
+
 
 def test_get_scheduler_dict():
     """Test get_scheduler_dict."""

test/velph/utils/test_scheduler.py

@@ -1,6 +1,7 @@
 """Test scheduler writer."""
 
 import pytest
+
 from phelel.velph.utils.scheduler import (
     get_sge_scheduler_script,
     get_slurm_scheduler_script,

test/velph/utils/test_vasp.py

@@ -7,9 +7,10 @@
 import numpy as np
 import pytest
 import tomli
-from phelel.velph.utils.vasp import CutoffToFFTMesh, VaspIncar, VaspKpoints, VaspPotcar
 from phonopy.structure.atoms import PhonopyAtoms
 
+from phelel.velph.utils.vasp import CutoffToFFTMesh, VaspIncar, VaspKpoints, VaspPotcar
+
 cwd = pathlib.Path(__file__).parent