[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -10,7 +10,7 @@ repos:
   - id: check-added-large-files
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.8.6
+  rev: v0.9.1
   hooks:
   - id: ruff
     args: [ "--fix", "--show-fixes" ]

src/phelel/base/Dij_qij.py

@@ -258,7 +258,7 @@ def _str_format(
     ):
         text = (
             f"Spin {i_spinor + 1}, Disp-Atom {i_eatom + 1}, "
-            f'Atom {i + 1} d{str1}ij/d{"xyz"[j]} {str2} part '
+            f"Atom {i + 1} d{str1}ij/d{'xyz'[j]} {str2} part "
             f"({Dij_shape[0]}, {Dij_shape[1]})\n"
         )
         for xij_l in xij:
@@ -303,7 +303,7 @@ def _run_at_atom(self):
         sitesyms = self._sitesym_sets[self._i_atom]
         natom = len(self._supercell)
         lmdim = self._delta_Dij_qijs[0].dDij.shape[-2]
-        dtype = f'c{np.dtype("double").itemsize * 2}'
+        dtype = f"c{np.dtype('double').itemsize * 2}"
         ncdij = self._dDijdu.shape[0]
 
         lattice = self._supercell.cell.T

src/phelel/base/local_potential.py

@@ -82,7 +82,7 @@ def write(
             _filename = "locpot.dat"
 
         if verbose:
-            print(f'dV_loc is written in "{_filename}" in LOCPOT like ' "format.")
+            print(f'dV_loc is written in "{_filename}" in LOCPOT like format.')
 
         header = "\n".join(get_vasp_structure_lines(supercell))
         locpot = get_CHGCAR(self.dV[0].real, header)  # only cdij=0
@@ -336,7 +336,7 @@ def delta_Vs(self, delta_Vs: list[DeltaLocalPotential]):
         ]
         self._sitesym_sets = sitesym_sets[sitesym_selected_indices]
 
-        dtype = f'c{np.dtype("double").itemsize * 2}'
+        dtype = f"c{np.dtype('double').itemsize * 2}"
         ncdij = self._delta_Vs[0].dV.shape[0]
         self._dVdu = np.zeros(
             (ncdij, len(self._atom_indices_returned), 3, len(self._grid_points)),
@@ -466,7 +466,7 @@ def _run_finufft(
     def _init_finufft(self, ncdij: int):
         import finufft
 
-        dtype = f'c{np.dtype("double").itemsize * 2}'
+        dtype = f"c{np.dtype('double').itemsize * 2}"
         self._finufft_plan = [
             finufft.Plan(
                 2, self._delta_Vs[0].dV[i].shape, eps=self._finufft_eps, dtype=dtype

src/phelel/cui/phelel_argparse.py

@@ -60,9 +60,7 @@ def get_parser(load_phelel_yaml=False):
             dest="supercell_dimension",
             metavar="INT",
             default=None,
-            help=(
-                "Supercell dimensions with three integers or matrix with " "9 integers"
-            ),
+            help=("Supercell dimensions with three integers or matrix with 9 integers"),
         )
         parser.add_argument(
             "--dim-phonon",

src/phelel/interface/vasp/show_data.py

@@ -268,8 +268,7 @@ def locpot(self):
         self.V_loc.write_locpot(header)
 
         msg = (
-            'The local potential is written in "locpot.dat" in VASP '
-            "LOCPOT-like format."
+            'The local potential is written in "locpot.dat" in VASP LOCPOT-like format.'
         )
         import textwrap
 

src/phelel/velph/cli/hints/__init__.py

@@ -74,7 +74,7 @@ def _show_hints(toml_filename: str):
     click.echo()
     click.echo("# Electron transport calculation")
     click.echo(f'1. Write [vasp.transport] section in "{toml_filename}".')
-    click.echo('2. (optioanl) "velph transport generate": ' "Dry-run to find FFT-mesh.")
+    click.echo('2. (optioanl) "velph transport generate": Dry-run to find FFT-mesh.')
     click.echo("3. (optioanl) Run VASP.")
     click.echo('4. (optioanl) "velph transport check-fft": Check FFT grid.')
     click.echo('5. (optioanl) Modify "fft_mesh" in [phelel] section manually.')
@@ -84,7 +84,7 @@ def _show_hints(toml_filename: str):
     click.echo("# Electron self-energy calculation")
     click.echo(f'1. Modify [vasp.selfenergy] section in "{toml_filename}".')
     click.echo(
-        '2. (optional) "velph selfenergy generate -d": ' "Dry-run to find FFT-mesh."
+        '2. (optional) "velph selfenergy generate -d": Dry-run to find FFT-mesh.'
     )
     click.echo("3. (optional) Run VASP.")
     click.echo('4. (optioanl) "velph selfenergy check-fft": Check FFT grid.')

src/phelel/velph/cli/init/init.py

@@ -306,11 +306,9 @@ def _collect_init_params(
     # Show parameters specified in velph-toml-template file.
     if template_toml_filepath:
         if len(template_init_params) == 1:
-            click.echo("Following option was found in " f'"{template_toml_filepath}":')
+            click.echo(f'Following option was found in "{template_toml_filepath}":')
         elif len(template_init_params) > 1:
-            click.echo(
-                "Following options were found in " f'"{template_toml_filepath}":'
-            )
+            click.echo(f'Following options were found in "{template_toml_filepath}":')
     if template_init_params:
         click.echo(
             "\n".join(
@@ -1417,7 +1415,7 @@ def _get_displacement_settings_lines(
     lines = []
     toml_dict = velph_dict.get(calc_type, {})
     if "amplitude" in toml_dict:
-        lines.append(f'amplitude = {toml_dict["amplitude"]}')
+        lines.append(f"amplitude = {toml_dict['amplitude']}")
     else:
         lines.append(f"amplitude = {amplitude}")
 

src/phelel/velph/utils/vasp.py

@@ -105,7 +105,7 @@ def _get_line_mode(toml_dict: dict, cell: PhonopyAtoms) -> list:
             for p in list(band_path["path"]):
                 for i in range(2):
                     coord = " ".join(
-                        [f'{band_path["point_coords"][p[i]][j]:.8f}' for j in range(3)]
+                        [f"{band_path['point_coords'][p[i]][j]:.8f}" for j in range(3)]
                     )
                     lines.append(f"{coord} {p[i]}")
                 lines.append("")