replace HalfspaceIntersection import and pin scipy >= 1.8.0, sort imports

pymatgen/analysis/alloys/core.py

@@ -9,38 +9,37 @@
 
 # TODO: A `FormulaAlloySystem` is defined consisting of `FormulaAlloyPair` and specifies
 # the full space accessible for a given composition.
+
+import hashlib
 import warnings
 from dataclasses import dataclass, field
+from itertools import chain, groupby
+from pathlib import Path
+from typing import Any, Callable, Dict, List, Literal, Optional, Set, Tuple, Union
 
-import hashlib
 import networkx as nx
 import numpy as np
 import pandas as pd
 import plotly.express as px
-
 import plotly.graph_objects as go
-from monty.serialization import loadfn
-from pathlib import Path
-from itertools import groupby, chain
 from monty.json import MSONable
+from monty.serialization import loadfn
 from plotly.subplots import make_subplots
-from pymatgen.analysis.phase_diagram import PhaseDiagram
-from scipy.spatial.qhull import HalfspaceIntersection
+from scipy.constants import c, elementary_charge, h
+from scipy.spatial import HalfspaceIntersection
 from shapely.geometry import MultiPoint
-from typing import List, Tuple, Optional, Dict, Literal, Any, Set, Callable, Union
-from scipy.constants import c, h, elementary_charge
 
-from pymatgen.core.composition import Species, Composition
+from pymatgen.analysis.alloys.rgb import rgb
+from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.analysis.structure_matcher import ElementComparator
+from pymatgen.core.composition import Composition, Species
 from pymatgen.core.structure import Structure
 from pymatgen.transformations.standard_transformations import (
     AutoOxiStateDecorationTransformation,
     ConventionalCellTransformation,
 )
 from pymatgen.util.string import unicodeify
 
-from pymatgen.analysis.alloys.rgb import rgb
-
 # structure matching parameters
 LTOL: float = 0.2
 STOL: float = 0.3

pymatgen/analysis/alloys/tests/test_core.py

@@ -1,12 +1,11 @@
 from pathlib import Path
 from typing import Dict
 
-from pytest import raises
+import pytest
 from monty.serialization import loadfn
-from pymatgen.core import Structure, Composition
 
 from pymatgen.analysis.alloys.core import AlloyPair
-
+from pymatgen.core import Composition, Structure
 
 mp_661: Structure = loadfn(Path(__file__).parent / "AlN_mp-661.json")
 mp_661_without_oxi_state = mp_661.copy()
@@ -162,7 +161,7 @@ def test_get_x():
     assert pair.get_x(c1) == 0.5
     assert pair.get_x(c2) == 0.5
     assert pair.get_x(c3) == 2/3
-    with raises(ValueError):
+    with pytest.raises(ValueError):
         pair.get_x(c4)
-    with raises(ValueError):
+    with pytest.raises(ValueError):
         pair.get_x(c5)

setup.py

@@ -18,8 +18,18 @@
     name="pymatgen-analysis-alloys",
     packages=find_namespace_packages(include=["pymatgen.analysis.*"]),
     version="0.0.6",
-    install_requires=["pymatgen>=2023.7.17", "shapely>=1.8.2"],
+    install_requires=[
+        "monty",
+        "networkx",
+        "numpy",
+        "pandas",
+        "plotly",
+        "pymatgen>=2023.7.17",
+        "scipy>=1.8.0",
+        "shapely>=1.8.2",
+        ],
     extras_require={},
+    setup_requires=["setuptools>=64"],
     package_data={
         "pymatgen.analysis.alloys": ["*.yaml", "*.json", "*.csv"],
     },