CONSTANT_CASE module-scoped TEST_DIR

pymatgen/analysis/wulff.py

@@ -530,7 +530,7 @@ def get_plotly(
 
             tri_indices = np.array(list(itertools.combinations(index_list, 3))).T
             hkl = self.miller_list[plane.index]
-            hkl = unicodeify_spacegroup("(" + "%s" * len(hkl) % hkl + ")")
+            hkl = unicodeify_spacegroup(f"({'%s' * len(hkl) % hkl})")
             cs = tuple(np.array(plane_color) * 255)
             color = f"rgba({cs[0]:.5f}, {cs[1]:.5f}, {cs[2]:.5f}, {cs[3]:.5f})"
 

pymatgen/electronic_structure/boltztrap.py

@@ -351,7 +351,7 @@ def write_def(self, output_file) -> None:
                 "6,'boltztrap.outputtrans',      'unknown',    "
                 "'formatted',0\n"
                 "20,'boltztrap.struct',         'old',    'formatted',0\n"
-                "10,'boltztrap.energy" + so + "',         'old',    "
+                f"10,'boltztrap.energy{so}',         'old',    "
                 "'formatted',0\n48,'boltztrap.engre',         'unknown',    "
                 "'unformatted',0\n49,'boltztrap.transdos',        'unknown',    "
                 "'formatted',0\n50,'boltztrap.sigxx',        'unknown',    'formatted',"
@@ -400,7 +400,7 @@ def write_proj(self, output_file_proj, output_file_def) -> None:
                 "6,'boltztrap.outputtrans',      'unknown',    "
                 "'formatted',0\n"
                 "20,'boltztrap.struct',         'old',    'formatted',0\n"
-                "10,'boltztrap.energy" + so + "',         'old',    "
+                f"10,'boltztrap.energy{so}',         'old',    "
                 "'formatted',0\n48,'boltztrap.engre',         'unknown',    "
                 "'unformatted',0\n49,'boltztrap.transdos',        'unknown',    "
                 "'formatted',0\n50,'boltztrap.sigxx',        'unknown',    'formatted',"

pymatgen/io/aims/inputs.py

@@ -469,18 +469,18 @@ def parameters(self, parameters: dict[str, Any]) -> None:
         if "output" not in self._parameters:
             self._parameters["output"] = []
 
-    def get_aims_control_parameter_str(self, key: str, value: Any, format: str) -> str:
+    def get_aims_control_parameter_str(self, key: str, value: Any, fmt: str) -> str:
         """Get the string needed to add a parameter to the control.in file
 
         Args:
-            key(str): The name of the input flag
-            value(Any): The value to be set for the flag
-            format(str): The format string to apply to the value
+            key (str): The name of the input flag
+            value (Any): The value to be set for the flag
+            fmt (str): The format string to apply to the value
 
         Returns:
             The line to add to the control.in file
         """
-        return f"{key:35s}" + (format % value) + "\n"
+        return f"{key:35s}{fmt.format(value)}\n"
 
     def write_file(
         self,

pymatgen/io/cif.py

@@ -808,8 +808,8 @@ def get_magsymops(self, data):
             label = bns_name if bns_name else list(map(int, (bns_num.split("."))))
 
             if data.data.get("_space_group_magn.transform_BNS_Pp_abc") != "a,b,c;0,0,0":
-                jf = data.data.get("_space_group_magn.transform_BNS_Pp_abc")
-                msg = MagneticSpaceGroup(label, jf)
+                jonas_faithful = data.data.get("_space_group_magn.transform_BNS_Pp_abc")
+                msg = MagneticSpaceGroup(label, jonas_faithful)
 
             elif data.data.get("_space_group_magn.transform_BNS_Pp"):
                 return NotImplementedError("Incomplete specification to implement.")

pymatgen/io/cp2k/inputs.py

@@ -575,7 +575,7 @@ def _get_str(d, indent=0):
                 string += "\t" * (indent + 1) + v.get_str() + "\n"
         for v in d.subsections.values():
             string += v._get_str(v, indent + 1)
-        string += "\t" * indent + "&END " + d.name + "\n"
+        string += "\t" * indent + f"&END {d.name}\n"
 
         return string
 
@@ -764,7 +764,7 @@ def _from_lines(self, lines):
                         self.by_path(current)[s.alias or s.name] = SectionList(sections=[tmp, s])
                 else:
                     self.by_path(current).insert(s)
-                current = current + "/" + alias if alias else current + "/" + name
+                current = f"{current}/{alias or name}"
             else:
                 kwd = Keyword.from_str(line)
                 tmp = self.by_path(current).get(kwd.name)

pymatgen/io/vasp/inputs.py

@@ -460,7 +460,7 @@ def from_str(cls, data, default_names=None, read_velocities=True):
                 # First line in chunk is a key in CONTCAR
                 # Second line is POTIM
                 # Third line is the thermostat parameters
-                predictor_corrector_preamble = lines[0] + "\n" + lines[1] + "\n" + lines[2]
+                predictor_corrector_preamble = f"{lines[0]}\n{lines[1]}\n{lines[2]}"
                 # Rest is three sets of parameters, each set contains
                 # x, y, z predictor-corrector parameters for every atom in order
                 lines = lines[3:]

pymatgen/util/string.py

@@ -140,7 +140,7 @@ def charge_string(charge, brackets=True, explicit_one=True):
         chg_str = chg_str.replace("1", "")
 
     if chg_str != "(aq)" and brackets:
-        chg_str = "[" + chg_str + "]"
+        chg_str = f"[{chg_str}]"
 
     return chg_str
 

tests/analysis/ferroelectricity/test_polarization.py

@@ -15,12 +15,12 @@
 from pymatgen.io.vasp.outputs import Outcar
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
-test_dir = f"{TEST_FILES_DIR}/BTO_221_99_polarization"
+TEST_DIR = f"{TEST_FILES_DIR}/BTO_221_99_polarization"
 bto_folders = ["nonpolar_polarization"]
 bto_folders += [f"interpolation_{i}_polarization" for i in range(1, 9)][::-1]
 bto_folders += ["polar_polarization"]
 
-structures = [Structure.from_file(test_dir + "/" + folder + "/POSCAR") for folder in bto_folders]
+structures = [Structure.from_file(f"{TEST_DIR}/{folder}/POSCAR") for folder in bto_folders]
 
 ions = np.array(
     [
@@ -40,7 +40,7 @@
 
 class TestUtils(PymatgenTest):
     def setUp(self):
-        self.potcar = Potcar.from_file(test_dir + "/POTCAR")
+        self.potcar = Potcar.from_file(f"{TEST_DIR}/POTCAR")
         self.zval_dict = {"Ba": 10, "Ti": 10, "O": 6}
         self.ions = ions
         self.structures = structures
@@ -131,7 +131,7 @@ def setUp(self):
         # We do not use the p_ions values from Outcar.
         # We calculate using calc_ionic_from_zval because it is more reliable.
         self.polarization = Polarization(self.p_elecs, self.p_ions, self.structures)
-        self.outcars = [Outcar(test_dir + "/" + folder + "/OUTCAR") for folder in bto_folders]
+        self.outcars = [Outcar(f"{TEST_DIR}/{folder}/OUTCAR") for folder in bto_folders]
         self.change = np.array([[-5.79448738e-03, -4.41226597e-03, 4.62887522e01]])
         self.change_norm = 46.288752795325244
         self.max_jumps = [

tests/analysis/gb/test_grain.py

@@ -13,13 +13,13 @@
 __email__ = "[email protected]"
 __date__ = "07/30/18"
 
-test_dir = f"{TEST_FILES_DIR}/grain_boundary"
+TEST_DIR = f"{TEST_FILES_DIR}/grain_boundary"
 
 
 class TestGrainBoundary(PymatgenTest):
     @classmethod
     def setUpClass(cls):
-        cls.Cu_conv = Structure.from_file(f"{test_dir}/Cu_mp-30_conventional_standard.cif")
+        cls.Cu_conv = Structure.from_file(f"{TEST_DIR}/Cu_mp-30_conventional_standard.cif")
         GB_Cu_conv = GrainBoundaryGenerator(cls.Cu_conv)
         cls.Cu_GB1 = GB_Cu_conv.gb_from_parameters(
             [1, 2, 3],
@@ -107,17 +107,17 @@ def test_as_dict_and_from_dict(self):
 class TestGrainBoundaryGenerator(PymatgenTest):
     @classmethod
     def setUpClass(cls):
-        cls.Cu_prim = Structure.from_file(f"{test_dir}/Cu_mp-30_primitive.cif")
+        cls.Cu_prim = Structure.from_file(f"{TEST_DIR}/Cu_mp-30_primitive.cif")
         cls.GB_Cu_prim = GrainBoundaryGenerator(cls.Cu_prim)
-        cls.Cu_conv = Structure.from_file(f"{test_dir}/Cu_mp-30_conventional_standard.cif")
+        cls.Cu_conv = Structure.from_file(f"{TEST_DIR}/Cu_mp-30_conventional_standard.cif")
         cls.GB_Cu_conv = GrainBoundaryGenerator(cls.Cu_conv)
-        cls.Be = Structure.from_file(f"{test_dir}/Be_mp-87_conventional_standard.cif")
+        cls.Be = Structure.from_file(f"{TEST_DIR}/Be_mp-87_conventional_standard.cif")
         cls.GB_Be = GrainBoundaryGenerator(cls.Be)
-        cls.Pa = Structure.from_file(f"{test_dir}/Pa_mp-62_conventional_standard.cif")
+        cls.Pa = Structure.from_file(f"{TEST_DIR}/Pa_mp-62_conventional_standard.cif")
         cls.GB_Pa = GrainBoundaryGenerator(cls.Pa)
-        cls.Br = Structure.from_file(f"{test_dir}/Br_mp-23154_conventional_standard.cif")
+        cls.Br = Structure.from_file(f"{TEST_DIR}/Br_mp-23154_conventional_standard.cif")
         cls.GB_Br = GrainBoundaryGenerator(cls.Br)
-        cls.Bi = Structure.from_file(f"{test_dir}/Bi_mp-23152_primitive.cif")
+        cls.Bi = Structure.from_file(f"{TEST_DIR}/Bi_mp-23152_primitive.cif")
         cls.GB_Bi = GrainBoundaryGenerator(cls.Bi)
 
     def test_gb_from_parameters(self):

tests/analysis/magnetism/test_heisenberg.py

@@ -8,16 +8,16 @@
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR
 
-test_dir = f"{TEST_FILES_DIR}/magnetic_orderings"
+TEST_DIR = f"{TEST_FILES_DIR}/magnetic_orderings"
 
 
 class TestHeisenbergMapper(unittest.TestCase):
     @classmethod
     def setUpClass(cls):
-        cls.df = pd.read_json(f"{test_dir}/mag_orderings_test_cases.json")
+        cls.df = pd.read_json(f"{TEST_DIR}/mag_orderings_test_cases.json")
 
         # Good tests
-        cls.Mn3Al = pd.read_json(f"{test_dir}/Mn3Al.json")
+        cls.Mn3Al = pd.read_json(f"{TEST_DIR}/Mn3Al.json")
 
         cls.compounds = [cls.Mn3Al]
 
@@ -36,8 +36,8 @@ def setUp(self):
 
     def test_graphs(self):
         for hm in self.hms:
-            sgraphs = hm.sgraphs
-            assert len(sgraphs) == 7
+            struct_graphs = hm.sgraphs
+            assert len(struct_graphs) == 7
 
     def test_sites(self):
         for hm in self.hms:

tests/analysis/test_functional_groups.py

@@ -10,7 +10,7 @@
 from pymatgen.core.structure import Molecule
 from pymatgen.util.testing import TEST_FILES_DIR
 
-test_dir = f"{TEST_FILES_DIR}/functional_groups"
+TEST_DIR = f"{TEST_FILES_DIR}/functional_groups"
 
 pytest.importorskip("openbabel")
 pytest.importorskip("networkx")
@@ -26,7 +26,7 @@
 
 class TestFunctionalGroupExtractor(unittest.TestCase):
     def setUp(self):
-        self.file = f"{test_dir}/func_group_test.mol"
+        self.file = f"{TEST_DIR}/func_group_test.mol"
         self.mol = Molecule.from_file(self.file)
         self.strategy = OpenBabelNN()
         self.mg = MoleculeGraph.with_local_env_strategy(self.mol, self.strategy)
@@ -44,17 +44,17 @@ def test_init(self):
         assert extractor_str.species == extractor_mg.species
 
         # Test optimization
-        file_no_h = f"{test_dir}/func_group_test_no_h.mol"
+        file_no_h = f"{TEST_DIR}/func_group_test_no_h.mol"
         extractor_no_h = FunctionalGroupExtractor(file_no_h, optimize=True)
 
         assert len(extractor_no_h.molecule) == len(extractor_mol.molecule)
         assert extractor_no_h.species == extractor_mol.species
 
     def test_get_heteroatoms(self):
-        heteroatoms = self.extractor.get_heteroatoms()
-        hetero_species = [self.extractor.species[x] for x in heteroatoms]
+        hetero_atoms = self.extractor.get_heteroatoms()
+        hetero_species = [self.extractor.species[x] for x in hetero_atoms]
 
-        assert len(heteroatoms) == 3
+        assert len(hetero_atoms) == 3
         assert sorted(hetero_species) == ["N", "O", "O"]
 
         # Test with limitation

tests/analysis/test_local_env.py

@@ -40,7 +40,7 @@
 from pymatgen.core import Element, Lattice, Molecule, Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
-test_dir = f"{TEST_FILES_DIR}/fragmenter_files"
+TEST_DIR = f"{TEST_FILES_DIR}/fragmenter_files"
 
 
 class TestValenceIonicRadiusEvaluator(PymatgenTest):
@@ -1354,8 +1354,8 @@ def test_cn(self):
 
 class TestMetalEdgeExtender(PymatgenTest):
     def setUp(self):
-        self.LiEC = Molecule.from_file(f"{test_dir}/LiEC.xyz")
-        self.phsh = Molecule.from_file(f"{test_dir}/phsh.xyz")
+        self.LiEC = Molecule.from_file(f"{TEST_DIR}/LiEC.xyz")
+        self.phsh = Molecule.from_file(f"{TEST_DIR}/phsh.xyz")
         self.phsh_graph = MoleculeGraph.with_edges(
             molecule=self.phsh,
             edges={
@@ -1404,15 +1404,15 @@ def setUp(self):
         )
 
         # potassium + 7 H2O. 4 at ~2.5 Ang and 3 more within 4.25 Ang
-        uncharged_K_cluster = Molecule.from_file(f"{test_dir}/water_cluster_K.xyz")
+        uncharged_K_cluster = Molecule.from_file(f"{TEST_DIR}/water_cluster_K.xyz")
         K_sites = [s.coords for s in uncharged_K_cluster]
         K_species = [s.species for s in uncharged_K_cluster]
         charged_K_cluster = Molecule(K_species, K_sites, charge=1)
         self.water_cluster_K = MoleculeGraph.with_empty_graph(charged_K_cluster)
         assert len(self.water_cluster_K.graph.edges) == 0
 
         # Mg + 6 H2O at 1.94 Ang from Mg
-        uncharged_Mg_cluster = Molecule.from_file(f"{test_dir}/water_cluster_Mg.xyz")
+        uncharged_Mg_cluster = Molecule.from_file(f"{TEST_DIR}/water_cluster_Mg.xyz")
         Mg_sites = [s.coords for s in uncharged_Mg_cluster]
         Mg_species = [s.species for s in uncharged_Mg_cluster]
         charged_Mg_cluster = Molecule(Mg_species, Mg_sites, charge=2)