fix ruff DTZ003 (closes #3791)

Author: janosh

pyproject.toml

@@ -205,7 +205,6 @@ ignore = [
     "D105",    # Missing docstring in magic method
     "D205",    # 1 blank line required between summary line and description
     "D212",    # Multi-line docstring summary should start at the first line
-    "DTZ003",  # TODO: fix this (issue #3791)
     "FBT001",  # Boolean-typed positional argument in function definition
     "FBT002",  # Boolean default positional argument in function
     "PD901",   # pandas-df-variable-name

src/pymatgen/alchemy/materials.py

@@ -5,9 +5,9 @@
 
 from __future__ import annotations
 
-import datetime
 import json
 import re
+from datetime import datetime, timezone
 from typing import TYPE_CHECKING
 from warnings import warn
 
@@ -302,7 +302,7 @@ def from_cif_str(
             source = "uploaded cif"
         source_info = {
             "source": source,
-            "datetime": str(datetime.datetime.now(tz=datetime.timezone.utc)),
+            "datetime": str(datetime.now(tz=timezone.utc)),
             "original_file": raw_str,
             "cif_data": cif_dict[cif_keys[0]],
         }
@@ -330,7 +330,7 @@ def from_poscar_str(
         struct = poscar.structure
         source_info = {
             "source": "POSCAR",
-            "datetime": str(datetime.datetime.now(tz=datetime.timezone.utc)),
+            "datetime": str(datetime.now(tz=timezone.utc)),
             "original_file": raw_str,
         }
         return cls(struct, transformations, history=[source_info])
@@ -341,7 +341,7 @@ def as_dict(self) -> dict[str, Any]:
         dct["@module"] = type(self).__module__
         dct["@class"] = type(self).__name__
         dct["history"] = jsanitize(self.history)
-        dct["last_modified"] = str(datetime.datetime.now(datetime.timezone.utc))
+        dct["last_modified"] = str(datetime.now(timezone.utc))
         dct["other_parameters"] = jsanitize(self.other_parameters)
         return dct
 

src/pymatgen/analysis/ewald.py

@@ -5,7 +5,7 @@
 import bisect
 import math
 from copy import copy, deepcopy
-from datetime import datetime
+from datetime import datetime, timezone
 from typing import TYPE_CHECKING
 from warnings import warn
 
@@ -535,7 +535,7 @@ def __init__(self, matrix, m_list, num_to_return=1, algo=ALGO_FAST):
         # sets this to true it breaks the recursion and stops the search.
         self._finished = False
 
-        self._start_time = datetime.utcnow()
+        self._start_time = datetime.now(tz=timezone.utc)
 
         self.minimize_matrix()
 
@@ -605,7 +605,7 @@ def best_case(self, matrix, m_list, indices_left):
         interaction_correction = np.sum(step3)
 
         if self._algo == self.ALGO_TIME_LIMIT:
-            elapsed_time = datetime.utcnow() - self._start_time
+            elapsed_time = datetime.now(tz=timezone.utc) - self._start_time
             speedup_parameter = elapsed_time.total_seconds() / 1800
             avg_int = np.sum(interaction_matrix, axis=None)
             avg_frac = np.mean(np.outer(1 - fractions, 1 - fractions))

src/pymatgen/entries/entry_tools.py

@@ -6,13 +6,13 @@
 
 import collections
 import csv
-import datetime
 import itertools
 import json
 import logging
 import multiprocessing as mp
 import re
 from collections import defaultdict
+from datetime import datetime, timezone
 from typing import TYPE_CHECKING
 
 from monty.json import MontyDecoder, MontyEncoder, MSONable
@@ -112,7 +112,7 @@ def group_entries_by_structure(
     """
     if comparator is None:
         comparator = SpeciesComparator()
-    start = datetime.datetime.now(tz=datetime.timezone.utc)
+    start = datetime.now(tz=timezone.utc)
     logger.info(f"Started at {start}")
     entries_host = [(entry, _get_host(entry.structure, species_to_remove)) for entry in entries]
     if ncpus:
@@ -161,8 +161,8 @@ def group_entries_by_structure(
     entry_groups = []
     for g in groups:
         entry_groups.append(json.loads(g, cls=MontyDecoder))
-    logging.info(f"Finished at {datetime.datetime.now(tz=datetime.timezone.utc)}")
-    logging.info(f"Took {datetime.datetime.now(tz=datetime.timezone.utc) - start}")
+    logging.info(f"Finished at {datetime.now(tz=timezone.utc)}")
+    logging.info(f"Took {datetime.now(tz=timezone.utc) - start}")
     return entry_groups
 
 

src/pymatgen/io/res.py

@@ -10,9 +10,9 @@
 
 from __future__ import annotations
 
-import datetime
 import re
 from dataclasses import dataclass
+from datetime import date, datetime, timezone
 from typing import TYPE_CHECKING
 
 from monty.io import zopen
@@ -24,7 +24,6 @@
 
 if TYPE_CHECKING:
     from collections.abc import Iterator
-    from datetime import date
     from pathlib import Path
     from typing import Any, Callable, Literal
 
@@ -421,9 +420,9 @@ def _parse_date(cls, string: str) -> date:
             raise ResParseError(f"Could not parse the date from {string=}.")
 
         day, month, year, *_ = match.groups()
-        month_num = datetime.datetime.strptime(month, "%b").replace(tzinfo=datetime.timezone.utc).month
+        month_num = datetime.strptime(month, "%b").replace(tzinfo=timezone.utc).month
 
-        return datetime.date(int(year), month_num, int(day))
+        return date(int(year), month_num, int(day))
 
     def _raise_or_none(self, err: ResParseError) -> None:
         if self.parse_rems != "strict":

src/pymatgen/io/vasp/outputs.py

@@ -2,7 +2,6 @@
 
 from __future__ import annotations
 
-import datetime
 import itertools
 import logging
 import math
@@ -13,6 +12,7 @@
 from collections import defaultdict
 from collections.abc import Iterable
 from dataclasses import dataclass
+from datetime import datetime, timezone
 from glob import glob
 from io import StringIO
 from pathlib import Path
@@ -845,7 +845,7 @@ def get_computed_entry(
             ComputedStructureEntry/ComputedEntry
         """
         if entry_id is None:
-            entry_id = f"vasprun-{datetime.datetime.now(tz=datetime.timezone.utc)}"
+            entry_id = f"vasprun-{datetime.now(tz=timezone.utc)}"
         param_names = {
             "is_hubbard",
             "hubbards",

src/pymatgen/util/provenance.py

@@ -2,10 +2,10 @@
 
 from __future__ import annotations
 
-import datetime
 import json
 import re
 import sys
+from datetime import datetime, timezone
 from io import StringIO
 from typing import TYPE_CHECKING, NamedTuple
 
@@ -256,7 +256,7 @@ def __init__(
         if not all(sys.getsizeof(h) < MAX_HNODE_SIZE for h in history):
             raise ValueError(f"One or more history nodes exceeds the maximum size limit of {MAX_HNODE_SIZE} bytes")
 
-        self.created_at = created_at or datetime.datetime.utcnow()
+        self.created_at = created_at or datetime.now(tz=timezone.utc)
 
     def as_dict(self):
         """Get MSONable dict."""

tasks.py

@@ -9,12 +9,12 @@
 
 from __future__ import annotations
 
-import datetime
 import json
 import os
 import re
 import subprocess
 import webbrowser
+from datetime import datetime, timezone
 from typing import TYPE_CHECKING
 
 import requests
@@ -150,7 +150,7 @@ def update_changelog(ctx: Context, version: str | None = None, dry_run: bool = F
         dry_run (bool, optional): If True, the function will only print the changes without
             updating the actual change log file. Defaults to False.
     """
-    version = version or f"{datetime.datetime.now(tz=datetime.timezone.utc):%Y.%-m.%-d}"
+    version = version or f"{datetime.now(tz=timezone.utc):%Y.%-m.%-d}"
     output = subprocess.check_output(["git", "log", "--pretty=format:%s", f"v{__version__}..HEAD"])
     lines = []
     ignored_commits = []
@@ -197,7 +197,7 @@ def release(ctx: Context, version: str | None = None, nodoc: bool = False) -> No
         version (str, optional): The version to release.
         nodoc (bool, optional): Whether to skip documentation generation.
     """
-    version = version or f"{datetime.datetime.now(tz=datetime.timezone.utc):%Y.%-m.%-d}"
+    version = version or f"{datetime.now(tz=timezone.utc):%Y.%-m.%-d}"
     ctx.run("rm -r dist build pymatgen.egg-info", warn=True)
     set_ver(ctx, version)
     if not nodoc: