Deprecate Python 3.9 and fix ruff upgrade issues

.github/workflows/ruff.yml

@@ -11,4 +11,4 @@ jobs:
       with:
         src: "./castep_outputs"
         args: "check"
-        version: "0.11.0"
+        version: "0.13.2"

.github/workflows/test_castep_outputs.yml

@@ -28,7 +28,7 @@ jobs:
       - name: Install vermin
         run: python -m pip install vermin
       - name: Run Vermin
-        run: vermin -t=3.9- --lint --no-parse-comments castep_outputs
+        run: vermin -t=3.10- --lint --no-parse-comments castep_outputs
 
   build:
     runs-on: ubuntu-latest
@@ -37,7 +37,7 @@ jobs:
       pull-requests: write
     strategy:
       matrix:
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        python-version: ["3.10", "3.11", "3.12"]
 
     steps:
     - uses: actions/checkout@v4

castep_outputs/bin_parsers/cst_esp_file_parser.py

@@ -39,7 +39,7 @@ def parse_cst_esp_file(cst_esp_file: BinaryIO) -> ESPData:
     accum = {"esp": []}
 
     reader = binary_file_reader(cst_esp_file)
-    for (key, typ), datum in zip(dtypes.items(), reader):
+    for (key, typ), datum in zip(dtypes.items(), reader, strict=False):
         accum[key] = to_type(datum, typ)
 
     prev_nx = None

castep_outputs/parsers/castep_file_parser.py

@@ -12,7 +12,7 @@
 from collections import defaultdict
 from collections.abc import Callable
 from enum import Flag, auto
-from typing import Any, TextIO, Union, cast
+from typing import Any, TextIO, cast
 
 from ..utilities import castep_res as REs
 from ..utilities.castep_res import gen_table_re, get_numbers, labelled_floats
@@ -1683,7 +1683,11 @@ def _process_unit_cell(block: Block) -> CellInfo:
             else:
                 prop.append(float(numbers[0]))
 
-    cell.update({name: val for val, name in zip(prop, ("volume", "density_amu", "density_g"))})
+    cell.update({name: val for val, name in zip(
+        prop,
+        ("volume", "density_amu", "density_g"),
+        strict=False,
+    )})
 
     return cell
 
@@ -1812,7 +1816,7 @@ def _process_initial_spins(block: Block) -> dict[AtomIndex, InitialSpin]:
             ind = atreg_to_index(val)
             fix_data_types(val, {"spin": float, "magmom": float})
             val["fix"] = val["fix"] == "T"
-            accum[ind] = cast(dict[str, Union[float, bool]], val)
+            accum[ind] = cast(dict[str, float | bool], val)
     return accum
 
 
@@ -2201,8 +2205,9 @@ def _process_dynamical_matrix(block: Block) -> tuple[tuple[complex, ...], ...]:
     imag_part = [numbers[2:] for line in block if (numbers := get_numbers(line))]
 
     return tuple(
-        tuple(complex(float(real), float(imag)) for real, imag in zip(real_row, imag_row))
-        for real_row, imag_row in zip(real_part, imag_part)
+        tuple(complex(float(real), float(imag))
+              for real, imag in zip(real_row, imag_row, strict=True))
+        for real_row, imag_row in zip(real_part, imag_part, strict=True)
     )
 
 
@@ -2302,7 +2307,11 @@ def _process_dftd(block: Block) -> dict[str, Any]:
 def _process_occupancies(block: Block) -> list[Occupancies]:
     label = ("band", "eigenvalue", "occupancy")
 
-    accum = [dict(zip(label, numbers)) for line in block if (numbers := get_numbers(line))]
+    accum = [
+        dict(zip(label, numbers, strict=True))
+        for line in block
+        if (numbers := get_numbers(line))
+    ]
     for elem in accum:
         fix_data_types(elem, {"band": int,
                               "eigenvalue": float,
@@ -2369,7 +2378,7 @@ def _process_phonon(block: Block, logger: Logger) -> list[QData]:
                 head, tail = char_line.split("|")
                 _, rep, *name, mul = head.split()
                 *vals, _ = tail.split()
-                char.append({"chars": tuple(zip(headers, map(int, vals))),
+                char.append({"chars": tuple(zip(headers, map(int, vals), strict=False)),
                              "mul": int(mul),
                              "rep": rep,
                              "name": name})
@@ -2429,9 +2438,13 @@ def _process_pair_params(block_in: Block) -> dict[str, dict[str, dict | str]]:
                     if lab not in accum[typ]:
                         accum[typ][lab] = {}
 
-                    accum[typ][lab].update(zip(labels,
-                                               to_type(match["params"].split(),
-                                                       float)))
+                    accum[typ][lab].update(
+                        zip(
+                            labels,
+                            to_type(match["params"].split(), float),
+                            strict=True,
+                        ),
+                    )
 
                 elif match := REs.PAIR_POT_RES["two_body_one_spec"].match(blk_line):
                     labels = ((match["spec"],),)
@@ -2454,7 +2467,7 @@ def _process_pair_params(block_in: Block) -> dict[str, dict[str, dict | str]]:
 
                     accum[typ][lab].update(zip(labels,
                                                to_type(match["params"].split(),
-                                                       float)))
+                                                       float), strict=False))
 
         # Globals
         elif match := REs.PAIR_POT_RES["three_body_val"].match(line):
@@ -2479,7 +2492,7 @@ def _process_geom_table(block: Block) -> GeomTable:
             fix_data_types(val, dict.fromkeys(("lambda", "fdelta", "enthalpy"), float))
 
             key = normalise_string(val.pop("step"))
-            accum[key] = cast(dict[str, Union[bool, float]], val)
+            accum[key] = cast(dict[str, bool | float], val)
 
         elif match := REs.GEOMOPT_TABLE_RE.match(line):
             val = match.groupdict()
@@ -2488,7 +2501,7 @@ def _process_geom_table(block: Block) -> GeomTable:
             val["converged"] = val["converged"] == "Yes"
 
             key = normalise_key(val.pop("parameter"))
-            accum[key] = cast(dict[str, Union[bool, float]], val)
+            accum[key] = cast(dict[str, bool | float], val)
 
     return accum
 
@@ -2523,7 +2536,7 @@ def _process_elastic_properties(block: Block) -> ElasticProperties:
     for line in block:
         if "::" in line:
             key = line.split("::")[0]
-            val = cast(Union[ThreeVector, SixVector], to_type(get_numbers(line), float))
+            val = cast(ThreeVector | SixVector, to_type(get_numbers(line), float))
 
             if len(val) == 1:
                 val = val[0]
@@ -2543,7 +2556,7 @@ def _process_elastic_properties(block: Block) -> ElasticProperties:
 def _process_internal_constraints(block: TextIO) -> list[InternalConstraints]:
 
     # Skip table headers
-    for _ in zip(range(3), block):
+    for _ in zip(range(3), block, strict=False):
         pass
 
     accum = []

castep_outputs/parsers/cell_param_file_parser.py

@@ -7,7 +7,7 @@
 from collections import Counter, defaultdict
 from collections.abc import Callable, Sequence
 from functools import partial
-from typing import Any, Literal, TextIO, TypedDict, Union
+from typing import Any, Literal, TextIO, TypedDict
 
 import castep_outputs.utilities.castep_res as REs
 
@@ -72,18 +72,15 @@ class XCDef(TypedDict):
     xc: dict[str, float]
 
 
-DevelElem = MaybeSequence[Union[str, float, dict[str, Union[str, float]]]]
-DevelBlock = dict[str, Union[DevelElem, dict[str, DevelElem]]]
-HubbardU = dict[Union[str, AtomIndex], Union[str, dict[str, float]]]
+DevelElem = MaybeSequence[str | float | dict[str, str | float]]
+DevelBlock = dict[str, DevelElem | dict[str, DevelElem]]
+HubbardU = dict[str | AtomIndex, str | dict[str, float]]
 CellParamData = dict[
-    str, Union[str, float, tuple[float, str], dict[str, Any], HubbardU, DevelBlock, XCDef],
+    str, str | float | tuple[float, str] | dict[str, Any] | HubbardU | DevelBlock | XCDef,
 ]
 GeneralBlock = dict[
     str,
-    Union[
-        list[Union[str, float]],
-        dict[str, MaybeSequence[float]],
-    ],
+    list[str | float] | dict[str, MaybeSequence[float]],
 ]
 
 
@@ -180,7 +177,7 @@ def _parse_pspot_string(string: str, *, debug: bool = False) -> PSPotStrInfo:
 
     for proj in pspot["proj"].split(":"):
         if match := REs.PSPOT_PROJ_RE.match(proj):
-            pdict = dict(zip(REs.PSPOT_PROJ_GROUPS, match.groups()))
+            pdict = dict(zip(REs.PSPOT_PROJ_GROUPS, match.groups(), strict=True))
         else:
             raise ValueError("Invalid PSPot string")
 
@@ -565,12 +562,12 @@ def _parse_general(block: Block) -> GeneralBlock:
         if REs.SPEC_PROP_RE.match(line):
             if isinstance(block_data["data"], list):
                 block_data["data"] = {}
-                typing.cast(dict[str, MaybeSequence[Union[float, str]]], block_data["data"])
+                typing.cast(dict[str, MaybeSequence[float | str]], block_data["data"])
 
             spec, val = line.strip().split(maxsplit=1)
             val = to_type(val, determine_type(val))
 
-            typing.cast(MaybeSequence[Union[float, str]], val)
+            typing.cast(MaybeSequence[float | str], val)
 
             block_data["data"][spec] = val
 

castep_outputs/parsers/parse_fmt_files.py

@@ -93,7 +93,7 @@ def _parse_kpt_info(
             words = line.split()
             qpt = to_type(words[0:3], int)
             val = to_type(words[3:], float)
-            stack_dict(qdata, {"q": qpt, **dict(zip(prop, val))})
+            stack_dict(qdata, {"q": qpt, **dict(zip(prop, val, strict=False))})
 
     return qdata
 

castep_outputs/parsers/tddft_file_parser.py

@@ -2,7 +2,7 @@
 from __future__ import annotations
 
 import re
-from typing import Literal, TextIO, TypedDict, Union
+from typing import Literal, TextIO, TypedDict
 
 from ..utilities import castep_res as REs
 from ..utilities.castep_res import get_numbers, labelled_floats
@@ -12,7 +12,7 @@
 from .parse_utilities import parse_regular_header
 
 #: Overlap type
-TDDFTOverlap = dict[Union[tuple[int, int], Literal["total"]], float]
+TDDFTOverlap = dict[tuple[int, int] | Literal["total"], float]
 
 
 class TDDFTSpectroData(TypedDict):

castep_outputs/utilities/castep_res.py

@@ -5,12 +5,11 @@
 import itertools
 import re
 from collections.abc import Sequence
-from typing import Union
 
 from .constants import FST_D, MINIMISERS, SHELLS, SND_D
 
 #: Valid input where patterns are wanted.
-Pattern = Union[str, re.Pattern]
+Pattern = str | re.Pattern
 
 
 def get_numbers(line: str) -> list[str]:

castep_outputs/utilities/datatypes.py

@@ -2,7 +2,7 @@
 from __future__ import annotations
 
 from collections.abc import Callable, Sequence
-from typing import Any, Literal, TextIO, TypedDict, TypeVar, Union
+from typing import Any, Literal, TextIO, TypedDict, TypeVar
 
 T = TypeVar("T")
 
@@ -11,7 +11,7 @@
 
 # General types
 
-MaybeSequence = Union[Sequence[T], T]
+MaybeSequence = Sequence[T] | T
 
 #: CASTEP atom keys.
 AtomIndex = tuple[str, int]

castep_outputs/utilities/dumpers.py

@@ -3,8 +3,9 @@
 
 import json
 import pprint
+from collections.abc import Callable
 from contextlib import suppress
-from typing import Any, Callable, TextIO
+from typing import Any, TextIO
 
 _YAML_TYPE = None
 

pyproject.toml

@@ -6,7 +6,7 @@ build-backend = "setuptools.build_meta"
 name = "castep_outputs"
 authors = [{name = "Jacob Wilkins", email = "[email protected]"}]
 dynamic = ["version"]
-requires-python = ">= 3.9"
+requires-python = ">= 3.10"
 readme = "README.rst"
 description = "A package for extracting information from castep outputs"
 keywords = ["castep", "dft", "parser"]
@@ -50,7 +50,6 @@ version = {attr = "castep_outputs.__version__"}
 [tool.ruff]
 line-length = 100
 indent-width = 4
-target-version = "py39"
 
 # Exclude a variety of commonly ignored directories.
 extend-exclude = [