fix some ruff PERF401

materialsproject · Aug 10, 2023 · 96f7084 · 96f7084
1 parent 00c9f7d
commit 96f7084
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Showing 4 changed files with 19 additions and 33 deletions.
diff --git a/pymatgen/util/convergence.py b/pymatgen/util/convergence.py
@@ -141,9 +141,7 @@ def exponential(x, a, b, n):
     elif b > 10:
         b = 10
     if isinstance(x, list):
-        y_l = []
-        for x_v in x:
-            y_l.append(a + b * n**-x_v)
+        y_l = [a + b * n**-x_v for x_v in x]
         y = np.array(y_l)
     else:
         y = a + b * n**-x

diff --git a/tests/analysis/test_reaction_calculator.py b/tests/analysis/test_reaction_calculator.py
@@ -381,10 +381,10 @@ def setUp(self):
         entries = []
         for e in d:
             entries.append(ComputedEntry.from_dict(e))
-        rcts = list(filter(lambda e: e.composition.reduced_formula in ["Li", "O2"], entries))
+        reactants = list(filter(lambda e: e.composition.reduced_formula in ["Li", "O2"], entries))
         prods = list(filter(lambda e: e.composition.reduced_formula == "Li2O2", entries))
 
-        self.rxn = ComputedReaction(rcts, prods)
+        self.rxn = ComputedReaction(reactants, prods)
 
     def test_calculated_reaction_energy(self):
         assert self.rxn.calculated_reaction_energy == approx(-5.60748821935)
@@ -449,10 +449,10 @@ def test_calculated_reaction_energy_uncertainty(self):
         entries = []
         for e in d:
             entries.append(ComputedEntry.from_dict(e))
-        rcts = list(filter(lambda e: e.composition.reduced_formula in ["Li", "O2"], entries))
+        reactants = list(filter(lambda e: e.composition.reduced_formula in ["Li", "O2"], entries))
         prods = list(filter(lambda e: e.composition.reduced_formula == "Li2O2", entries))
 
-        rxn_with_uncertainty = ComputedReaction(rcts, prods)
+        rxn_with_uncertainty = ComputedReaction(reactants, prods)
         assert rxn_with_uncertainty.calculated_reaction_energy_uncertainty == approx(0.5 * 0.0744)
 
     def test_calculated_reaction_energy_uncertainty_for_no_uncertainty(self):
@@ -519,13 +519,11 @@ def test_calculated_reaction_energy_uncertainty_for_nan(self):
                 "correction": -1.864,
             },
         ]
-        entries = []
-        for e in d:
-            entries.append(ComputedEntry.from_dict(e))
-        rcts = list(filter(lambda e: e.composition.reduced_formula in ["Li", "O2"], entries))
+        entries = [ComputedEntry.from_dict(e) for e in d]
+        reactants = list(filter(lambda e: e.composition.reduced_formula in ["Li", "O2"], entries))
         prods = list(filter(lambda e: e.composition.reduced_formula == "Li2O2", entries))
 
-        rxn_with_uncertainty = ComputedReaction(rcts, prods)
+        rxn_with_uncertainty = ComputedReaction(reactants, prods)
         assert isnan(rxn_with_uncertainty.calculated_reaction_energy_uncertainty)
 
     def test_init(self):

diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
@@ -1409,18 +1409,15 @@ def test_extract_cluster(self):
         coords = [
             [0, 0, 0],
             [0, 0, 1.089000],
-            [1.026719, 0, -0.363000],
-            [-0.513360, -0.889165, -0.363000],
-            [-0.513360, 0.889165, -0.363000],
+            [1.026719, 0, -0.363],
+            [-0.513360, -0.889165, -0.363],
+            [-0.513360, 0.889165, -0.363],
         ]
         ch4 = ["C", "H", "H", "H", "H"]
 
-        species = []
-        all_coords = []
-        for vec in ([0, 0, 0], [4, 0, 0], [0, 4, 0], [4, 4, 0]):
-            species.extend(ch4)
-            for c in coords:
-                all_coords.append(np.array(c) + vec)
+        vectors = [[0, 0, 0], [4, 0, 0], [0, 4, 0], [4, 4, 0]]
+        species = [atom for vec in vectors for atom in ch4]
+        all_coords = [np.array(c) + vec for vec in vectors for c in coords]
 
         structure = Structure(Lattice.cubic(10), species, all_coords, coords_are_cartesian=True)
 

diff --git a/tests/io/qchem/test_utils.py b/tests/io/qchem/test_utils.py
@@ -35,18 +35,11 @@ def test_lower_and_check_unique(self):
             lower_and_check_unique(d4)
 
     def test_process_parsed_HESS(self):
-        data_132 = []
-        with zopen(f"{test_dir}/parse_hess/132.0", mode="rb") as file:
-            binary = file.read()
-            for ii in range(int(len(binary) / 8)):
-                data_132.append(struct.unpack("d", binary[ii * 8 : (ii + 1) * 8])[0])
-
-        data_HESS = []
-        with zopen(
-            f"{test_dir}/parse_hess/HESS",
-            mode="rt",
-            encoding="ISO-8859-1",
-        ) as f:
+        with zopen(f"{test_dir}/parse_hess/132.0", mode="rb") as f:
+            binary = f.read()
+            data_132 = [struct.unpack("d", binary[ii * 8 : (ii + 1) * 8])[0] for ii in range(int(len(binary) / 8))]
+
+        with zopen(f"{test_dir}/parse_hess/HESS", mode="rt", encoding="ISO-8859-1") as f:
             data_HESS = f.readlines()
 
         processed_data_HESS = process_parsed_HESS(data_HESS)