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

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cmelab · Sep 11, 2023 · 20cf8fb · 20cf8fb
1 parent a3580c2
commit 20cf8fb
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Showing 2 changed files with 8 additions and 8 deletions.
diff --git a/grits/coarsegrain.py b/grits/coarsegrain.py
@@ -481,7 +481,7 @@ def __init__(
                 length_scale=length_scale,
                 mass_scale=mass_scale,
                 conversion_dict=conversion_dict,
-                add_hydrogens=add_hydrogens
+                add_hydrogens=add_hydrogens,
             )
 
             # calculate the bead mappings for the entire trajectory
@@ -499,7 +499,7 @@ def _get_compounds(
         length_scale,
         mass_scale,
         conversion_dict,
-        add_hydrogens
+        add_hydrogens,
     ):
         """Get compounds for each molecule type in the gsd trajectory."""
         # Use the first frame to find the coarse-grain mapping
@@ -527,10 +527,10 @@ def _get_compounds(
         for inds in uniq_mol_inds:
             l = len(inds)
             mb_comp = comp_from_snapshot(
-                    snapshot=snap,
-                    indices=inds,
-                    length_scale=length_scale,
-                    mass_scale=mass_scale
+                snapshot=snap,
+                indices=inds,
+                length_scale=length_scale,
+                mass_scale=mass_scale,
             )
             self._compounds.append(
                 CG_Compound(

diff --git a/grits/tests/test_coarsegrain.py b/grits/tests/test_coarsegrain.py
@@ -158,14 +158,14 @@ def test_mass_scale(self, tmp_path):
             gsdfile,
             beads={"_B": "c1cscc1", "_S": "CCC"},
             conversion_dict=amber_dict,
-            mass_scale=2.0
+            mass_scale=2.0,
         )
 
         cg_gsd = tmp_path / "cg-p3ht.gsd"
         system.save(cg_gsd)
         with gsd.hoomd.open(cg_gsd, "rb") as cg_traj:
             cg_mass = sum(cg_traj[0].particles.mass)
-        assert np.allclose(cg_mass, init_mass*2, 1e-2)
+        assert np.allclose(cg_mass, init_mass * 2, 1e-2)
 
     def test_iticp3ht(self, tmp_path):
         gsdfile = path.join(asset_dir, "itic-p3ht.gsd")