ruff auto fixes

src/atomate2/common/schemas/defects.py

@@ -2,6 +2,7 @@
 
 import logging
 from collections.abc import Sequence
+from itertools import starmap
 from typing import Any, Callable, Optional, Union
 
 import numpy as np
@@ -237,7 +238,7 @@ def from_task_outputs(
             UUID of relaxed calculation in charge state (q2).
         """
 
-        def get_ent(
+        def get_cs_entry(
             struct: Structure,
             energy: float,
             dir_name: str,
@@ -249,14 +250,16 @@ def get_ent(
                 data={"dir_name": dir_name, "uuid": uuid},
             )
 
-        entries1 = [
-            get_ent(s, e, d, u)
-            for s, e, d, u in zip(structures1, energies1, static_dirs1, static_uuids1)
-        ]
-        entries2 = [
-            get_ent(s, e, d, u)
-            for s, e, d, u in zip(structures2, energies2, static_dirs2, static_uuids2)
-        ]
+        entries1 = list(
+            starmap(
+                get_cs_entry, zip(structures1, energies1, static_dirs1, static_uuids1)
+            )
+        )
+        entries2 = list(
+            starmap(
+                get_cs_entry, zip(structures2, energies2, static_dirs2, static_uuids2)
+            )
+        )
 
         return cls.from_entries(entries1, entries2, relaxed_uuid1, relaxed_uuid2)
 

src/atomate2/lobster/schemas.py

@@ -766,10 +766,7 @@ def from_directory(
 
         # Do automatic bonding analysis with LobsterPy
         condensed_bonding_analysis = None
-        sb_icobi = None
-        sb_icohp = None
-        sb_icoop = None
-        describe = None
+        sb_icobi = sb_icohp = sb_icoop = describe = None
         struct = Structure.from_file(structure_path)
 
         # will perform two condensed bonding analysis computations
@@ -1066,7 +1063,7 @@ def from_directory(
                     are_coops=False,
                     are_cobis=False,
                 )
-                doc.__setattr__("cohp_data", cohp_obj)
+                doc.cohp_data = cohp_obj
 
             if coopcar_path.exists() and doc.coop_data is None:
                 coop_obj = CompleteCohp.from_file(
@@ -1076,7 +1073,7 @@ def from_directory(
                     are_coops=True,
                     are_cobis=False,
                 )
-                doc.__setattr__("coop_data", coop_obj)
+                doc.coop_data = coop_obj
 
             if cobicar_path.exists() and doc.cobi_data is None:
                 cobi_obj = CompleteCohp.from_file(
@@ -1086,7 +1083,7 @@ def from_directory(
                     are_coops=False,
                     are_cobis=True,
                 )
-                doc.__setattr__("cobi_data", cobi_obj)
+                doc.cobi_data = cobi_obj
             with gzip.open(
                 computational_data_json_save_dir, "wt", encoding="UTF-8"
             ) as file:
@@ -1099,7 +1096,7 @@ def from_directory(
                         # objects and other data json compatible dict format
                         data = {
                             attribute: jsanitize(
-                                doc.__getattribute__(attribute),
+                                getattr(doc, attribute),
                                 allow_bson=False,
                                 strict=True,
                                 enum_values=True,
@@ -1113,9 +1110,9 @@ def from_directory(
 
             # Again unset the cohp, cobi and coop data fields if not desired in the DB
             if not add_coxxcar_to_task_document:
-                doc.__setattr__("cohp_data", None)
-                doc.__setattr__("coop_data", None)
-                doc.__setattr__("cobi_data", None)
+                doc.cohp_data = None
+                doc.coop_data = None
+                doc.cobi_data = None
 
         return doc.model_copy(update=additional_fields)
 
@@ -1339,11 +1336,9 @@ def read_saved_json(
                 lobster_data[query_key] = MontyDecoder().process_decoded(value)
             elif "lobsterpy_data" in query_key:
                 for field in lobster_data[query_key].__fields__:
-                    lobster_data[query_key].__setattr__(
-                        field,
-                        MontyDecoder().process_decoded(
-                            lobster_data[query_key].__getattribute__(field)
-                        ),
+                    val = MontyDecoder().process_decoded(
+                        getattr(lobster_data[query_key], field)
                     )
+                    setattr(lobster_data[query_key], field, val)
 
     return lobster_data

src/atomate2/utils/file_client.py

@@ -411,7 +411,7 @@ def gzip(
             path.unlink()
         else:
             ssh = self.get_ssh(host)
-            _, stdout, _ = ssh.exec_command(f"gzip -f {path!s}")
+            _, _stdout, _ = ssh.exec_command(f"gzip -f {path!s}")
 
     def gunzip(
         self,

src/atomate2/vasp/flows/mp.py

@@ -232,9 +232,7 @@ class MPVaspLobsterMaker(VaspLobsterMaker):
     """
 
     name: str = "lobster"
-    relax_maker: BaseVaspMaker | None = field(
-        default_factory=lambda: MPGGADoubleRelaxMaker()
-    )
+    relax_maker: BaseVaspMaker | None = field(default_factory=MPGGADoubleRelaxMaker)
     lobster_static_maker: BaseVaspMaker = field(
         default_factory=lambda: MPGGAStaticMaker(
             input_set_generator=MPGGAStaticSetGenerator(
@@ -254,7 +252,7 @@ class MPVaspLobsterMaker(VaspLobsterMaker):
             )
         )
     )
-    lobster_maker: LobsterMaker | None = field(default_factory=lambda: LobsterMaker())
+    lobster_maker: LobsterMaker | None = field(default_factory=LobsterMaker)
     delete_wavecars: bool = True
     address_min_basis: str | None = None
     address_max_basis: str | None = None

src/atomate2/vasp/sets/base.py

@@ -109,7 +109,7 @@ def write_input(
                         # write POSCAR with more significant figures
                         file.write(val.get_str(significant_figures=16))
                     else:
-                        file.write(val.__str__())
+                        file.write(str(val))
             elif not overwrite and (directory / key).exists():
                 raise FileExistsError(f"{directory / key} already exists.")