[pre-commit.ci] auto fixes from pre-commit.com hooks

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grits/tests/test_coarsegrain.py

@@ -45,7 +45,7 @@ def test_initanisomethane(self, methane):
         assert np.isclose(cg_methane.mass, 16.043, atol=1e-5)
         # in methane we expect all default orientations
         for particle in cg_methane.particles():
-            assert np.allclose(particle.orientation, np.array([0,0,0,1]))
+            assert np.allclose(particle.orientation, np.array([0, 0, 0, 1]))
 
     def test_initp3ht(self, p3ht):
         cg_beads = {"_B": p3ht_backbone, "_S": propyl}
@@ -78,7 +78,7 @@ def test_initanisop3ht(self, p3ht):
         assert np.isclose(cg_p3ht[17].mass, 43.089, atol=1e-5)
         # larger beads should have non-default orientations
         for particle in cg_p3ht.particles():
-            assert not np.allclose(particle.orientation, np.array([0,0,0,1]))
+            assert not np.allclose(particle.orientation, np.array([0, 0, 0, 1]))
 
     def test_initp3htoverlap(self, p3ht):
         cg_beads = {"_B": p3ht_backbone, "_S": propyl}
@@ -96,7 +96,9 @@ def test_initp3htoverlap(self, p3ht):
     def test_initanisop3htoverlap(self, p3ht):
         cg_beads = {"_B": p3ht_backbone, "_S": propyl}
 
-        cg_p3ht = CG_Compound(p3ht, cg_beads, allow_overlap=True, aniso_beads=True)
+        cg_p3ht = CG_Compound(
+            p3ht, cg_beads, allow_overlap=True, aniso_beads=True
+        )
 
         assert cg_p3ht.n_particles == 48
         assert isinstance(cg_p3ht, CG_Compound)
@@ -106,7 +108,7 @@ def test_initanisop3htoverlap(self, p3ht):
         assert "_S" in types
         assert len(types) == 2
         for particle in cg_p3ht.particles():
-            assert not np.allclose(particle.orientation, np.array([0,0,0,1]))
+            assert not np.allclose(particle.orientation, np.array([0, 0, 0, 1]))
 
     def test_initmapp3ht(self, p3ht, p3ht_mapping):
         cg_p3ht = CG_Compound(p3ht, mapping=p3ht_mapping)
@@ -130,7 +132,7 @@ def test_initmapanisop3ht(self, p3ht, p3ht_mapping):
         assert "_S" in types
         assert len(types) == 2
         for particle in cg_p3ht.particles():
-            assert not np.allclose(particle.orientation, np.array([0,0,0,1]))
+            assert not np.allclose(particle.orientation, np.array([0, 0, 0, 1]))
 
     def test_initmapmethane(self, methane, methane_mapping):
         cg_methane = CG_Compound(methane, mapping=methane_mapping)
@@ -143,7 +145,9 @@ def test_initmapmethane(self, methane, methane_mapping):
         assert len(types) == 1
 
     def test_initmapanisomethane(self, methane, methane_mapping):
-        cg_methane = CG_Compound(methane, mapping=methane_mapping, aniso_beads=True)
+        cg_methane = CG_Compound(
+            methane, mapping=methane_mapping, aniso_beads=True
+        )
 
         assert cg_methane.n_particles == 1
         assert isinstance(cg_methane, CG_Compound)
@@ -152,7 +156,7 @@ def test_initmapanisomethane(self, methane, methane_mapping):
         assert "_A" in types
         assert len(types) == 1
         for particle in cg_methane.particles():
-            assert np.allclose(particle.orientation, np.array([0,0,0,1]))
+            assert np.allclose(particle.orientation, np.array([0, 0, 0, 1]))
 
     def test_notfoundsmarts(self, methane):
         cg_beads = {"_A": propyl}