Remove unnecessary unittest.TestCase subclassing (#3718)

* rename QuasiHarmonicDebyeApprox and deprecate old class

* remove unnecessary subclassing of unittest.TestCase

pymatgen/analysis/quasiharmonic.py

@@ -14,6 +14,7 @@
 from collections import defaultdict
 
 import numpy as np
+from monty.dev import deprecated
 from scipy.constants import physical_constants
 from scipy.integrate import quadrature
 from scipy.misc import derivative
@@ -45,7 +46,7 @@
     "temperature, and Grüneisen parameter using a quasiharmonic Debye model",
     path="pymatgen.analysis.quasiharmonic",
 )
-class QuasiharmonicDebyeApprox:
+class QuasiHarmonicDebyeApprox:
     """Quasi-harmonic approximation."""
 
     def __init__(
@@ -356,3 +357,12 @@ def get_summary_dict(self):
             dct["gruneisen_parameter"].append(self.gruneisen_parameter(t, v))
             dct["thermal_conductivity"].append(self.thermal_conductivity(t, v))
         return dct
+
+
+@deprecated(
+    replacement=QuasiHarmonicDebyeApprox,
+    message="Use PascalCased QuasiHarmonicDebyeApprox instead. "
+    "Deprecated on 2024-03-27, to be removed on 2025-03-27.",
+)
+class QuasiharmonicDebyeApprox(QuasiHarmonicDebyeApprox):
+    pass

pymatgen/util/testing/__init__.py

@@ -10,9 +10,9 @@
 import json
 import pickle  # use pickle, not cPickle so that we get the traceback in case of errors
 import string
-import unittest
 from pathlib import Path
 from typing import TYPE_CHECKING, Any, ClassVar
+from unittest import TestCase
 
 import pytest
 from monty.json import MontyDecoder, MSONable
@@ -34,7 +34,7 @@
 FAKE_POTCAR_DIR = f"{VASP_IN_DIR}/fake_potcars"
 
 
-class PymatgenTest(unittest.TestCase):
+class PymatgenTest(TestCase):
     """Extends unittest.TestCase with several assert methods for array and str comparison."""
 
     # dict of lazily-loaded test structures (initialized to None)

tests/alchemy/test_filters.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 import json
-import unittest
+from unittest import TestCase
 
 from monty.json import MontyDecoder
 
@@ -70,7 +70,7 @@ def test_as_from_dict(self):
         assert isinstance(SpecieProximityFilter.from_dict(dct), SpecieProximityFilter)
 
 
-class TestRemoveDuplicatesFilter(unittest.TestCase):
+class TestRemoveDuplicatesFilter(TestCase):
     def setUp(self):
         with open(f"{TEST_FILES_DIR}/TiO2_entries.json") as file:
             entries = json.load(file, cls=MontyDecoder)
@@ -89,7 +89,7 @@ def test_as_from_dict(self):
         assert isinstance(RemoveDuplicatesFilter().from_dict(dct), RemoveDuplicatesFilter)
 
 
-class TestRemoveExistingFilter(unittest.TestCase):
+class TestRemoveExistingFilter(TestCase):
     def setUp(self):
         with open(f"{TEST_FILES_DIR}/TiO2_entries.json") as file:
             entries = json.load(file, cls=MontyDecoder)

tests/analysis/chemenv/utils/test_func_utils.py

@@ -1,7 +1,5 @@
 from __future__ import annotations
 
-import unittest
-
 import numpy as np
 import pytest
 from pytest import approx
@@ -15,7 +13,7 @@
 __author__ = "waroquiers"
 
 
-class TestFuncUtils(unittest.TestCase):
+class TestFuncUtils:
     def test_csm_finite_ratio_function(self):
         max_csm = 8
         alpha = 1

tests/analysis/magnetism/test_analyzer.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
-import unittest
 from shutil import which
+from unittest import TestCase
 
 import pytest
 from monty.serialization import loadfn
@@ -22,7 +22,7 @@
 enumlib_present = enum_cmd and makestr_cmd
 
 
-class TestCollinearMagneticStructureAnalyzer(unittest.TestCase):
+class TestCollinearMagneticStructureAnalyzer(TestCase):
     def setUp(self):
         self.Fe = Structure.from_file(f"{TEST_FILES_DIR}/Fe.cif", primitive=True)
 
@@ -243,7 +243,7 @@ def test_missing_spin(self):
         assert msa.structure.site_properties["magmom"] == [-5, 5, 0, 0]
 
 
-class TestMagneticStructureEnumerator(unittest.TestCase):
+class TestMagneticStructureEnumerator:
     @pytest.mark.skipif(not enumlib_present, reason="enumlib not present")
     def test_ordering_enumeration(self):
         # simple afm
@@ -282,7 +282,7 @@ def test_ordering_enumeration(self):
         assert enumerator.input_origin == "afm_by_motif_2a"
 
 
-class TestMagneticDeformation(unittest.TestCase):
+class TestMagneticDeformation:
     def test_magnetic_deformation(self):
         test_structs = loadfn(f"{TEST_FILES_DIR}/magnetic_deformation.json")
         mag_def = magnetic_deformation(test_structs[0], test_structs[1])

tests/analysis/magnetism/test_heisenberg.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 import pandas as pd
 
@@ -11,7 +11,7 @@
 TEST_DIR = f"{TEST_FILES_DIR}/magnetic_orderings"
 
 
-class TestHeisenbergMapper(unittest.TestCase):
+class TestHeisenbergMapper(TestCase):
     @classmethod
     def setUpClass(cls):
         cls.df = pd.read_json(f"{TEST_DIR}/mag_orderings_test_cases.json")
@@ -31,9 +31,6 @@ def setUpClass(cls):
             hm = HeisenbergMapper(ordered_structures, energies, cutoff=5.0, tol=0.02)
             cls.hms.append(hm)
 
-    def setUp(self):
-        pass
-
     def test_graphs(self):
         for hm in self.hms:
             struct_graphs = hm.sgraphs

tests/analysis/magnetism/test_jahnteller.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 import numpy as np
 from pytest import approx
@@ -10,7 +10,7 @@
 from pymatgen.util.testing import TEST_FILES_DIR
 
 
-class TestJahnTeller(unittest.TestCase):
+class TestJahnTeller(TestCase):
     def setUp(self):
         self.jt = JahnTellerAnalyzer()
 

tests/analysis/structure_prediction/test_dopant_predictor.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 from pytest import approx
 
@@ -12,7 +12,7 @@
 from pymatgen.core import Species, Structure
 
 
-class TestDopantPrediction(unittest.TestCase):
+class TestDopantPrediction(TestCase):
     def setUp(self):
         self.tin_dioxide = Structure(
             [3.24, 0, 0, 0, 4.83, 0, 0, 0, 4.84],

tests/analysis/structure_prediction/test_substitution_probability.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 import json
-import unittest
+from unittest import TestCase
 
 from pytest import approx
 
@@ -24,7 +24,7 @@ def get_table():
         return json.load(file)
 
 
-class TestSubstitutionProbability(unittest.TestCase):
+class TestSubstitutionProbability(TestCase):
     def test_full_lambda_table(self):
         """
         This test tests specific values in the data folder. If the
@@ -56,7 +56,7 @@ def test_mini_lambda_table(self):
         assert prob == approx(0.00102673915742, abs=1e-5), "probability isn't correct"
 
 
-class TestSubstitutionPredictor(unittest.TestCase):
+class TestSubstitutionPredictor(TestCase):
     def test_prediction(self):
         sp = SubstitutionPredictor(threshold=8e-3)
         result = sp.list_prediction(["Na+", "Cl-"], to_this_composition=True)[5]

tests/analysis/test_bond_dissociation.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 import os
-import unittest
+from unittest import TestCase
 
 import pytest
 from monty.serialization import loadfn
@@ -11,7 +11,7 @@
 module_dir = os.path.dirname(os.path.abspath(__file__))
 
 
-class TestBondDissociation(unittest.TestCase):
+class TestBondDissociation(TestCase):
     def setUp(self):
         pytest.importorskip("openbabel")
         self.PC_65_principle = loadfn(f"{module_dir}/PC_65_principle.json")

tests/analysis/test_cost.py

@@ -1,14 +1,14 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 from pytest import approx
 
 from pymatgen.analysis.cost import CostAnalyzer, CostDBCSV, CostDBElements
 from pymatgen.util.testing import TEST_FILES_DIR
 
 
-class TestCostAnalyzer(unittest.TestCase):
+class TestCostAnalyzer(TestCase):
     def setUp(self):
         self.ca1 = CostAnalyzer(CostDBCSV(f"{TEST_FILES_DIR}/costdb_1.csv"))
         self.ca2 = CostAnalyzer(CostDBCSV(f"{TEST_FILES_DIR}/costdb_2.csv"))
@@ -29,7 +29,7 @@ def test_sanity(self):
         assert self.ca1.get_cost_per_kg("Ag") == self.ca2.get_cost_per_kg("Ag")
 
 
-class TestCostDB(unittest.TestCase):
+class TestCostDB(TestCase):
     def test_sanity(self):
         ca = CostAnalyzer(CostDBElements())
         assert ca.get_cost_per_kg("PtO") > ca.get_cost_per_kg("MgO")

tests/analysis/test_energy_models.py

@@ -1,7 +1,5 @@
 from __future__ import annotations
 
-import unittest
-
 from pytest import approx
 
 from pymatgen.analysis.energy_models import EwaldElectrostaticModel, IsingModel, SymmetryModel
@@ -11,7 +9,7 @@
 from pymatgen.util.testing import TEST_FILES_DIR
 
 
-class TestEwaldElectrostaticModel(unittest.TestCase):
+class TestEwaldElectrostaticModel:
     def test_get_energy(self):
         coords = [[0, 0, 0], [0.75, 0.75, 0.75], [0.5, 0.5, 0.5], [0.25, 0.25, 0.25]]
         lattice = Lattice([[3.0, 0.0, 0.0], [1.0, 3.0, 0], [0, -2.0, 3.0]])
@@ -39,7 +37,7 @@ def test_as_from_dict(self):
         assert isinstance(restored, EwaldElectrostaticModel)
 
 
-class TestSymmetryModel(unittest.TestCase):
+class TestSymmetryModel:
     def test_get_energy(self):
         model = SymmetryModel()
         struct = Structure.from_file(f"{TEST_FILES_DIR}/Li2O.cif")
@@ -52,7 +50,7 @@ def test_as_from_dict(self):
         assert restored.symprec == approx(0.2)
 
 
-class TestIsingModel(unittest.TestCase):
+class TestIsingModel:
     def test_get_energy(self):
         model = IsingModel(5, 6)
 

tests/analysis/test_ewald.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 import numpy as np
 import pytest
@@ -11,7 +11,7 @@
 from pymatgen.util.testing import VASP_IN_DIR
 
 
-class TestEwaldSummation(unittest.TestCase):
+class TestEwaldSummation(TestCase):
     def setUp(self):
         filepath = f"{VASP_IN_DIR}/POSCAR"
         self.original_struct = Structure.from_file(filepath)
@@ -80,7 +80,7 @@ def test_as_dict(self):
         assert ham.as_dict() == EwaldSummation.from_dict(dct).as_dict()
 
 
-class TestEwaldMinimizer(unittest.TestCase):
+class TestEwaldMinimizer(TestCase):
     def test_init(self):
         matrix = np.array(
             [

tests/analysis/test_functional_groups.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 import pytest
 
@@ -24,7 +24,7 @@
 __credit__ = "Peiyuan Yu"
 
 
-class TestFunctionalGroupExtractor(unittest.TestCase):
+class TestFunctionalGroupExtractor(TestCase):
     def setUp(self):
         self.file = f"{TEST_DIR}/func_group_test.mol"
         self.mol = Molecule.from_file(self.file)

tests/analysis/test_graphs.py

@@ -2,9 +2,9 @@
 
 import copy
 import os
-import unittest
 from glob import glob
 from shutil import which
+from unittest import TestCase
 
 import networkx as nx
 import networkx.algorithms.isomorphism as iso
@@ -487,7 +487,7 @@ def test_sort(self):
         assert list(sg.graph.edges)[-2:] == [(1, 3, 0), (1, 2, 0)]
 
 
-class TestMoleculeGraph(unittest.TestCase):
+class TestMoleculeGraph(TestCase):
     def setUp(self):
         cyclohexene_xyz = f"{TEST_FILES_DIR}/graphs/cyclohexene.xyz"
         cyclohexene = Molecule.from_file(cyclohexene_xyz)

tests/analysis/test_hhi.py

@@ -1,13 +1,11 @@
 from __future__ import annotations
 
-import unittest
-
 from pytest import approx
 
 from pymatgen.analysis.hhi import HHIModel
 
 
-class TestHHIModel(unittest.TestCase):
+class TestHHIModel:
     def test_hhi(self):
         hhi = HHIModel()
         assert hhi.get_hhi("He") == (3200, 3900)

tests/analysis/test_interface_reactions.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-import unittest
+from unittest import TestCase
 
 import numpy as np
 import pytest
@@ -17,7 +17,7 @@
 from pymatgen.entries.computed_entries import ComputedEntry
 
 
-class TestInterfaceReaction(unittest.TestCase):
+class TestInterfaceReaction(TestCase):
     def setUp(self):
         self.entries = [
             ComputedEntry(Composition("Li"), 0),