np.allclose(np.array(...), ...) to np.allclose(..., ...)

materialsproject · Aug 18, 2023 · e025ffb · e025ffb
1 parent b12e7eb
commit e025ffb
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Showing 5 changed files with 12 additions and 21 deletions.
diff --git a/pymatgen/analysis/chemenv/connectivity/connected_components.py b/pymatgen/analysis/chemenv/connectivity/connected_components.py
@@ -97,7 +97,7 @@ def draw_network(env_graph, pos, ax, sg=None, periodicity_vectors=None):
                     color=color,
                 )
         else:
-            ecolor = color if np.allclose(np.array(delta), np.zeros(3)) else periodic_color
+            ecolor = color if np.allclose(delta, np.zeros(3)) else periodic_color
             e = FancyArrowPatch(
                 n1center,
                 n2center,

diff --git a/pymatgen/io/lobster/lobsterenv.py b/pymatgen/io/lobster/lobsterenv.py
@@ -184,7 +184,7 @@ def __init__(
                         )
         else:
             self.valences = valences
-        if np.allclose(np.array(self.valences), np.zeros_like(self.valences)) and additional_condition in [1, 3, 5, 6]:
+        if np.allclose(self.valences, np.zeros_like(self.valences)) and additional_condition in [1, 3, 5, 6]:
             raise ValueError("All valences are equal to 0, additional_conditions 1, 3, 5 and 6 will not work")
 
         if limits is None:
@@ -204,18 +204,12 @@ def __init__(
 
     @property
     def structures_allowed(self):
-        """
-        Boolean property: can this NearNeighbors class be used with Structure
-        objects?
-        """
+        """Whether this NearNeighbors class can be used with Structure objects?"""
         return True
 
     @property
     def molecules_allowed(self):
-        """
-        Boolean property: can this NearNeighbors class be used with Molecule
-        objects?
-        """
+        """Whether this NearNeighbors class can be used with Molecule objects?"""
         return False
 
     @property

diff --git a/tests/analysis/diffraction/test_tem.py b/tests/analysis/diffraction/test_tem.py
@@ -221,7 +221,7 @@ def test_get_plot_coeffs(self):
         # Test if x * p1 + y * p2 yields p3.
         c = TEMCalculator()
         coeffs = c.get_plot_coeffs((1, 1, 0), (1, -1, 0), (2, 0, 0))
-        assert_allclose(np.array([1, 1]), coeffs)
+        assert_allclose([1, 1], coeffs)
 
     def test_get_positions(self):
         c = TEMCalculator()

diff --git a/tests/analysis/gb/test_grain.py b/tests/analysis/gb/test_grain.py
@@ -50,14 +50,11 @@ def test_init(self):
         assert self.Cu_GB1.rotation_angle == approx(123.74898859588858)
         assert self.Cu_GB1.vacuum_thickness == approx(1.5)
         assert self.Cu_GB2.rotation_axis == [1, 2, 3]
-        assert_allclose(np.array(self.Cu_GB1.ab_shift), np.array([0.0, 0.0]))
-        assert_allclose(np.array(self.Cu_GB2.ab_shift), np.array([0.2, 0.2]))
+        assert_allclose(self.Cu_GB1.ab_shift, [0.0, 0.0])
+        assert_allclose(self.Cu_GB2.ab_shift, [0.2, 0.2])
         assert self.Cu_GB1.gb_plane == [1, 3, 1]
         assert self.Cu_GB2.gb_plane == [1, 2, 3]
-        assert_allclose(
-            np.array(self.Cu_GB1.init_cell.lattice.matrix),
-            np.array(self.Cu_conv.lattice.matrix),
-        )
+        assert_allclose(self.Cu_GB1.init_cell.lattice.matrix, self.Cu_conv.lattice.matrix)
 
     def test_copy(self):
         Cu_GB1_copy = self.Cu_GB1.copy()

diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py
@@ -1510,10 +1510,10 @@ def test_hdf5(self):
         import h5py
 
         with h5py.File("chgcar_test.hdf5", "r") as f:
-            assert_allclose(np.array(f["vdata"]["total"]), chgcar.data["total"])
-            assert_allclose(np.array(f["vdata"]["diff"]), chgcar.data["diff"])
-            assert_allclose(np.array(f["lattice"]), chgcar.structure.lattice.matrix)
-            assert_allclose(np.array(f["fcoords"]), chgcar.structure.frac_coords)
+            assert_allclose(f["vdata"]["total"], chgcar.data["total"])
+            assert_allclose(f["vdata"]["diff"], chgcar.data["diff"])
+            assert_allclose(f["lattice"], chgcar.structure.lattice.matrix)
+            assert_allclose(f["fcoords"], chgcar.structure.frac_coords)
             for z in f["Z"]:
                 assert z in [Element.Ni.Z, Element.O.Z]