From 700576377bdcc96116dc8057ae9ad0c2f4e3b4de Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Wed, 14 Aug 2024 00:03:53 +0000
Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 WFacer/convergence.py                                         | 1 +
 WFacer/fit.py                                                 | 1 +
 WFacer/jobs.py                                                | 1 +
 WFacer/maker.py                                               | 1 +
 WFacer/sample_generators/mc_generators.py                     | 1 +
 WFacer/schema.py                                              | 1 +
 WFacer/specie_decorators/__init__.py                          | 2 +-
 WFacer/specie_decorators/base.py                              | 4 ++--
 WFacer/utils/convex_hull.py                                   | 1 +
 WFacer/utils/duplicacy.py                                     | 1 +
 WFacer/utils/occu.py                                          | 1 +
 WFacer/utils/query.py                                         | 1 +
 WFacer/utils/selection.py                                     | 1 +
 WFacer/utils/sparselm_estimators.py                           | 1 +
 .../src/example_scripts/semi_automation_BCC_AlLi/fit_model.py | 1 +
 docs/src/example_scripts/semi_automation_BCC_AlLi/generate.py | 1 +
 .../example_scripts/semi_automation_BCC_AlLi/initialize.py    | 1 +
 tests/test_convergence.py                                     | 1 +
 tests/test_enumeration.py                                     | 3 ++-
 tests/test_fit.py                                             | 1 +
 tests/test_jobs.py                                            | 1 +
 tests/test_maker.py                                           | 1 +
 tests/test_mc_generators.py                                   | 1 +
 tests/test_preprocessing.py                                   | 1 +
 tests/test_schema.py                                          | 1 +
 tests/test_utils/test_occu.py                                 | 1 +
 tests/test_utils/test_query.py                                | 1 +
 tests/test_utils/test_sparselm_estimators.py                  | 1 +
 tests/test_utils/test_task_document.py                        | 1 +
 29 files changed, 31 insertions(+), 4 deletions(-)

diff --git a/WFacer/convergence.py b/WFacer/convergence.py
index 685be05..4cba749 100644
--- a/WFacer/convergence.py
+++ b/WFacer/convergence.py
@@ -1,4 +1,5 @@
 """Convergence checks."""
+
 import numpy as np
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from smol.cofe import ClusterExpansion
diff --git a/WFacer/fit.py b/WFacer/fit.py
index cb5061c..65a4226 100644
--- a/WFacer/fit.py
+++ b/WFacer/fit.py
@@ -1,4 +1,5 @@
 """Fit ECIs from Wrangler."""
+
 from warnings import warn
 
 import numpy as np
diff --git a/WFacer/jobs.py b/WFacer/jobs.py
index 6953b95..60d9493 100644
--- a/WFacer/jobs.py
+++ b/WFacer/jobs.py
@@ -1,4 +1,5 @@
 """Unitary jobs used by an atomate2 workflow."""
+
 import importlib
 import logging
 from copy import deepcopy
diff --git a/WFacer/maker.py b/WFacer/maker.py
index fd133cc..9dbf9f6 100644
--- a/WFacer/maker.py
+++ b/WFacer/maker.py
@@ -1,4 +1,5 @@
 """Automatic cluster expansion workflow maker."""
+
 from dataclasses import dataclass, field
 from warnings import warn
 
diff --git a/WFacer/sample_generators/mc_generators.py b/WFacer/sample_generators/mc_generators.py
index 9bb6b6a..764acec 100644
--- a/WFacer/sample_generators/mc_generators.py
+++ b/WFacer/sample_generators/mc_generators.py
@@ -1,4 +1,5 @@
 """Monte-carlo to estimate ground states and sample structures."""
+
 import itertools
 from abc import ABCMeta, abstractmethod
 from warnings import warn
diff --git a/WFacer/schema.py b/WFacer/schema.py
index 76bfa8a..2618cb0 100644
--- a/WFacer/schema.py
+++ b/WFacer/schema.py
@@ -1,4 +1,5 @@
 """Defines the standard output schema for automated cluster expansion workflows."""
+
 from typing import Any, Dict, List, Union
 
 from pydantic import BaseModel, Field
diff --git a/WFacer/specie_decorators/__init__.py b/WFacer/specie_decorators/__init__.py
index f739973..46c3029 100644
--- a/WFacer/specie_decorators/__init__.py
+++ b/WFacer/specie_decorators/__init__.py
@@ -11,7 +11,7 @@
     PmgGuessChargeDecorator,
 )
 
-allowed_decorators = defaultdict(lambda: [])
+allowed_decorators = defaultdict(list)
 for subclass in get_subclasses(BaseDecorator).values():
     prop = subclass.decorated_prop_name
     if subclass.required_prop_names is not None:
diff --git a/WFacer/specie_decorators/base.py b/WFacer/specie_decorators/base.py
index b7e669a..d75c681 100644
--- a/WFacer/specie_decorators/base.py
+++ b/WFacer/specie_decorators/base.py
@@ -116,7 +116,7 @@ def group_site_by_species(entries):
             defaultdict:
                (Entry index, site index) belonging to each species.
         """
-        groups_by_species = defaultdict(lambda: [])
+        groups_by_species = defaultdict(list)
 
         # These entries should not contain Vacancy.
         for e_id, entry in enumerate(entries):
@@ -249,7 +249,7 @@ def _process(self, entries, decorate_rules):
                     species_decor.append(sp)
 
             # Preserve all information.
-            site_properties = defaultdict(lambda: [])
+            site_properties = defaultdict(list)
             for site in s_undecor:
                 for p in site.properties:
                     site_properties[p].append(site.properties[p])
diff --git a/WFacer/utils/convex_hull.py b/WFacer/utils/convex_hull.py
index faea2e6..ca02589 100644
--- a/WFacer/utils/convex_hull.py
+++ b/WFacer/utils/convex_hull.py
@@ -1,4 +1,5 @@
 """Utilities to obtain minimum energies per composition and the convex hull."""
+
 from collections import defaultdict
 
 import numpy as np
diff --git a/WFacer/utils/duplicacy.py b/WFacer/utils/duplicacy.py
index 9869359..4815e79 100644
--- a/WFacer/utils/duplicacy.py
+++ b/WFacer/utils/duplicacy.py
@@ -1,4 +1,5 @@
 """Check duplicacy between structures."""
+
 import numpy as np
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import DummySpecies, Element, Species, Structure
diff --git a/WFacer/utils/occu.py b/WFacer/utils/occu.py
index fe7bc11..21e743e 100644
--- a/WFacer/utils/occu.py
+++ b/WFacer/utils/occu.py
@@ -1,4 +1,5 @@
 """Random occupancy generation."""
+
 import numpy as np
 
 
diff --git a/WFacer/utils/query.py b/WFacer/utils/query.py
index abec4fa..87f7cf7 100644
--- a/WFacer/utils/query.py
+++ b/WFacer/utils/query.py
@@ -1,4 +1,5 @@
 """Rules to query nested task documents and dictionaries."""
+
 import random
 from warnings import warn
 
diff --git a/WFacer/utils/selection.py b/WFacer/utils/selection.py
index f35f324..222fa07 100644
--- a/WFacer/utils/selection.py
+++ b/WFacer/utils/selection.py
@@ -1,4 +1,5 @@
 """Structure selection methods from feature matrices."""
+
 from warnings import warn
 
 import numpy as np
diff --git a/WFacer/utils/sparselm_estimators.py b/WFacer/utils/sparselm_estimators.py
index f10468d..3e1bc06 100644
--- a/WFacer/utils/sparselm_estimators.py
+++ b/WFacer/utils/sparselm_estimators.py
@@ -1,4 +1,5 @@
 """Utility functions to prepare sparse-lm estimators."""
+
 from warnings import warn
 
 import numpy as np
diff --git a/docs/src/example_scripts/semi_automation_BCC_AlLi/fit_model.py b/docs/src/example_scripts/semi_automation_BCC_AlLi/fit_model.py
index 6c3a713..01414a6 100644
--- a/docs/src/example_scripts/semi_automation_BCC_AlLi/fit_model.py
+++ b/docs/src/example_scripts/semi_automation_BCC_AlLi/fit_model.py
@@ -1,4 +1,5 @@
 """Parse and fit cluster expansion."""
+
 import json
 
 from emmet.core.tasks import TaskDoc  # emmet-core >= 0.60.0
diff --git a/docs/src/example_scripts/semi_automation_BCC_AlLi/generate.py b/docs/src/example_scripts/semi_automation_BCC_AlLi/generate.py
index 35528f2..d744d9d 100644
--- a/docs/src/example_scripts/semi_automation_BCC_AlLi/generate.py
+++ b/docs/src/example_scripts/semi_automation_BCC_AlLi/generate.py
@@ -1,4 +1,5 @@
 """Generate structures for a next iteration."""
+
 from warnings import warn
 
 from fireworks import LaunchPad
diff --git a/docs/src/example_scripts/semi_automation_BCC_AlLi/initialize.py b/docs/src/example_scripts/semi_automation_BCC_AlLi/initialize.py
index 8b2448b..605ba20 100644
--- a/docs/src/example_scripts/semi_automation_BCC_AlLi/initialize.py
+++ b/docs/src/example_scripts/semi_automation_BCC_AlLi/initialize.py
@@ -1,4 +1,5 @@
 """An example to semi-automate with fireworks. Generate initial document."""
+
 import json
 
 from monty.json import jsanitize
diff --git a/tests/test_convergence.py b/tests/test_convergence.py
index 341e5a8..68da40b 100644
--- a/tests/test_convergence.py
+++ b/tests/test_convergence.py
@@ -1,4 +1,5 @@
 """Test convergence functions."""
+
 import numpy as np
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from smol.cofe import ClusterExpansion
diff --git a/tests/test_enumeration.py b/tests/test_enumeration.py
index 9e943b3..e92a137 100644
--- a/tests/test_enumeration.py
+++ b/tests/test_enumeration.py
@@ -1,4 +1,5 @@
 """Test enumerating functions."""
+
 from collections import defaultdict
 from itertools import chain
 from warnings import warn
@@ -170,7 +171,7 @@ def test_enumerate_structures(single_expansion):
         for occu, mid in zip(occus, mids)
     ]
     # When keeping the ground states, each composition must have at least 1 state.
-    count_occurences = defaultdict(lambda: 0)
+    count_occurences = defaultdict(int)
     for n in ns:
         count_occurences[n] += 1
 
diff --git a/tests/test_fit.py b/tests/test_fit.py
index a8a6d55..82f5745 100644
--- a/tests/test_fit.py
+++ b/tests/test_fit.py
@@ -1,4 +1,5 @@
 """Test the fitting functions."""
+
 import os
 
 import cvxpy as cp
diff --git a/tests/test_jobs.py b/tests/test_jobs.py
index e4e20b6..baf6ef3 100644
--- a/tests/test_jobs.py
+++ b/tests/test_jobs.py
@@ -1,4 +1,5 @@
 """Test running jobs."""
+
 from copy import deepcopy
 from itertools import chain
 
diff --git a/tests/test_maker.py b/tests/test_maker.py
index 4034908..ceadf88 100644
--- a/tests/test_maker.py
+++ b/tests/test_maker.py
@@ -1,4 +1,5 @@
 """Test the trigger job and the flow maker."""
+
 import numpy as np
 import pytest
 from jobflow import Flow, Job, Response
diff --git a/tests/test_mc_generators.py b/tests/test_mc_generators.py
index a1e07c5..1ac095c 100644
--- a/tests/test_mc_generators.py
+++ b/tests/test_mc_generators.py
@@ -1,4 +1,5 @@
 """Test sample generators."""
+
 import random
 from itertools import chain
 
diff --git a/tests/test_preprocessing.py b/tests/test_preprocessing.py
index e2d8757..6a9e8cd 100644
--- a/tests/test_preprocessing.py
+++ b/tests/test_preprocessing.py
@@ -1,4 +1,5 @@
 """Test preprocessing functions."""
+
 import os
 
 import numpy as np
diff --git a/tests/test_schema.py b/tests/test_schema.py
index d2c7e3c..04c3878 100644
--- a/tests/test_schema.py
+++ b/tests/test_schema.py
@@ -1,4 +1,5 @@
 """Test initialization of the CeOutputsDocument schema."""
+
 import numpy as np
 import pytest
 
diff --git a/tests/test_utils/test_occu.py b/tests/test_utils/test_occu.py
index 62e70b6..650c33d 100644
--- a/tests/test_utils/test_occu.py
+++ b/tests/test_utils/test_occu.py
@@ -1,4 +1,5 @@
 """Test occupancy generation."""
+
 import numpy as np
 import numpy.testing as npt
 from smol.moca.occu_utils import get_dim_ids_table, occu_to_counts
diff --git a/tests/test_utils/test_query.py b/tests/test_utils/test_query.py
index c198b98..fcb4b1f 100644
--- a/tests/test_utils/test_query.py
+++ b/tests/test_utils/test_query.py
@@ -1,4 +1,5 @@
 """Test query rules."""
+
 import numpy as np
 import numpy.testing as npt
 import pytest
diff --git a/tests/test_utils/test_sparselm_estimators.py b/tests/test_utils/test_sparselm_estimators.py
index ef22ed2..7058a57 100644
--- a/tests/test_utils/test_sparselm_estimators.py
+++ b/tests/test_utils/test_sparselm_estimators.py
@@ -1,4 +1,5 @@
 """Test sparselm estimator utilities."""
+
 from itertools import chain
 
 import numpy as np
diff --git a/tests/test_utils/test_task_document.py b/tests/test_utils/test_task_document.py
index d4f3159..8f3862b 100644
--- a/tests/test_utils/test_task_document.py
+++ b/tests/test_utils/test_task_document.py
@@ -1,4 +1,5 @@
 """Test single_taskdocument utilities."""
+
 import numpy as np
 import pytest
 from emmet.core.tasks import TaskDoc