Sort imports with ruff isort (#161)

castep_outputs/__init__.py

@@ -7,5 +7,5 @@
 
 # pylint: disable=unused-import
 
-from .parsers import *  # noqa: F403
 from .cli.castep_outputs_main import parse_single  # noqa: F401
+from .parsers import *  # noqa: F403

castep_outputs/cli/args.py

@@ -7,8 +7,7 @@
 from collections.abc import Sequence
 from pathlib import Path
 
-from castep_outputs.parsers import CASTEP_FILE_FORMATS
-from castep_outputs.parsers import CASTEP_OUTPUT_NAMES
+from castep_outputs.parsers import CASTEP_FILE_FORMATS, CASTEP_OUTPUT_NAMES
 from castep_outputs.utilities.dumpers import SUPPORTED_FORMATS
 
 # pylint: disable=line-too-long

castep_outputs/cli/castep_outputs_main.py

@@ -6,15 +6,15 @@
 import io
 import logging
 import sys
-from collections.abc import Sequence, Callable
+from collections.abc import Callable, Sequence
 from pathlib import Path
 from typing import Any, TextIO
 
-from .args import args_to_dict, parse_args
 from ..parsers import PARSERS
 from ..utilities.constants import OutFormats
 from ..utilities.dumpers import get_dumpers
 from ..utilities.utility import flatten_dict, json_safe, normalise
+from .args import args_to_dict, parse_args
 
 
 def parse_single(in_file: str | Path | TextIO,

castep_outputs/parsers/__init__.py

@@ -14,13 +14,17 @@
 from .hug_file_parser import parse_hug_file
 from .magres_file_parser import parse_magres_file
 from .md_geom_file_parser import parse_md_geom_file
-from .parse_fmt_files import (parse_chdiff_fmt_file, parse_den_fmt_file,
-                              parse_elf_fmt_file, parse_pot_fmt_file)
+from .parse_fmt_files import (
+                              parse_chdiff_fmt_file,
+                              parse_den_fmt_file,
+                              parse_elf_fmt_file,
+                              parse_pot_fmt_file,
+)
 from .phonon_dos_file_parser import parse_phonon_dos_file
+from .phonon_file_parser import parse_phonon_file
 from .tddft_file_parser import parse_tddft_file
 from .ts_file_parser import parse_ts_file
 from .xrd_sf_file_parser import parse_xrd_sf_file
-from .phonon_file_parser import parse_phonon_file
 
 __all__ = ["parse_castep_file",
            "parse_cell_param_file",

castep_outputs/parsers/castep_file_parser.py

@@ -11,36 +11,69 @@
 import re
 from collections import defaultdict
 from enum import Flag, auto
-from typing import Any, cast, Dict, List, TextIO, Union
+from typing import Any, Dict, List, TextIO, Union, cast
 
 from ..utilities import castep_res as REs
-from ..utilities.castep_res import (gen_table_re, get_numbers,
-                                    labelled_floats)
+from ..utilities.castep_res import gen_table_re, get_numbers, labelled_floats
 from ..utilities.constants import SHELLS
-from ..utilities.datatypes import (AtomIndex, AtomPropBlock, BandStructure,
-                                   BondData, CellInfo, CharTable,
-                                   ConstraintsReport, DipoleTable,
-                                   ElasticProperties, FinalConfig, GeomTable,
-                                   InitialSpin, KPointsList, KPointsSpec,
-                                   MDInfo, MemoryEst, MullikenInfo,
-                                   Occupancies, PhononSymmetryReport,
-                                   PSPotEnergy, PSPotReport, PSPotStrInfo,
-                                   QData, RamanReport, SCFReport, SixVector,
-                                   SymmetryReport, TDDFTData, Thermodynamics,
-                                   ThreeByThreeMatrix, ThreeVector,
-                                   WvfnLineMin)
+from ..utilities.datatypes import (
+    AtomIndex,
+    AtomPropBlock,
+    BandStructure,
+    BondData,
+    CellInfo,
+    CharTable,
+    ConstraintsReport,
+    DipoleTable,
+    ElasticProperties,
+    FinalConfig,
+    GeomTable,
+    InitialSpin,
+    KPointsList,
+    KPointsSpec,
+    MDInfo,
+    MemoryEst,
+    MullikenInfo,
+    Occupancies,
+    PhononSymmetryReport,
+    PSPotEnergy,
+    PSPotReport,
+    PSPotStrInfo,
+    QData,
+    RamanReport,
+    SCFReport,
+    SixVector,
+    SymmetryReport,
+    TDDFTData,
+    Thermodynamics,
+    ThreeByThreeMatrix,
+    ThreeVector,
+    WvfnLineMin,
+)
 from ..utilities.filewrapper import Block, FileWrapper
-from ..utilities.utility import (add_aliases, atreg_to_index, determine_type,
-                                 fix_data_types, log_factory, normalise_key,
-                                 normalise_string, parse_int_or_float,
-                                 stack_dict, to_type)
+from ..utilities.utility import (
+    add_aliases,
+    atreg_to_index,
+    determine_type,
+    fix_data_types,
+    log_factory,
+    normalise_key,
+    normalise_string,
+    parse_int_or_float,
+    stack_dict,
+    to_type,
+)
 from .bands_file_parser import parse_bands_file
 from .cell_param_file_parser import _parse_devel_code_block
 from .efield_file_parser import parse_efield_file
 from .elastic_file_parser import parse_elastic_file
 from .hug_file_parser import parse_hug_file
-from .parse_fmt_files import (parse_chdiff_fmt_file, parse_den_fmt_file,
-                              parse_elf_fmt_file, parse_pot_fmt_file)
+from .parse_fmt_files import (
+    parse_chdiff_fmt_file,
+    parse_den_fmt_file,
+    parse_elf_fmt_file,
+    parse_pot_fmt_file,
+)
 from .phonon_dos_file_parser import parse_phonon_dos_file
 from .xrd_sf_file_parser import parse_xrd_sf_file
 

castep_outputs/parsers/cell_param_file_parser.py

@@ -11,8 +11,7 @@
 
 from ..utilities.datatypes import AtomIndex, ThreeByThreeMatrix, ThreeVector
 from ..utilities.filewrapper import Block
-from ..utilities.utility import (atreg_to_index, determine_type, log_factory,
-                                 to_type)
+from ..utilities.utility import atreg_to_index, determine_type, log_factory, to_type
 
 
 def parse_cell_param_file(cell_param_file: TextIO) -> list[dict[str, str | dict[str, str]]]:

castep_outputs/parsers/ts_file_parser.py

@@ -8,8 +8,7 @@
 from collections import defaultdict
 from typing import Any, TextIO
 
-from ..utilities.castep_res import (ATDATTAG, TAG_RE, get_numbers,
-                                    labelled_floats)
+from ..utilities.castep_res import ATDATTAG, TAG_RE, get_numbers, labelled_floats
 from ..utilities.constants import FST_D, TAG_ALIASES, TS_TYPES
 from ..utilities.filewrapper import Block
 from ..utilities.utility import add_aliases, atreg_to_index, to_type

castep_outputs/utilities/castep_res.py

@@ -8,7 +8,6 @@
 
 from .constants import FST_D, MINIMISERS, SHELLS
 
-
 Pattern = Union[str, re.Pattern]
 
 

castep_outputs/utilities/datatypes.py

@@ -3,7 +3,7 @@
 """
 from __future__ import annotations
 
-from typing import Literal, TypedDict, Tuple, Dict
+from typing import Dict, Literal, Tuple, TypedDict
 
 # General types
 

pyproject.toml

@@ -77,7 +77,7 @@ select = [
     # "RET", # Flake8 return
     "ARG", # Flake8 unused args
     "PTH", # Flake8 use pathlib
-    # "I",   # Isort
+    "I",   # Isort
     "RUF", # Ruff specific
     "FURB",# Refurb
     "PERF",# Perflint