[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -1,23 +1,23 @@
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.3.0
+  rev: v4.5.0
   hooks:
     - id: check-yaml
     - id: end-of-file-fixer
     - id: trailing-whitespace
 - repo: https://github.com/psf/black
-  rev: 22.10.0
+  rev: 23.9.1
   hooks:
     - id: black
       args: [--line-length=80]
 - repo: https://github.com/pycqa/isort
-  rev: 5.10.1
+  rev: 5.12.0
   hooks:
     - id: isort
       args: ["--profile", "black"]
       name: isort (python)
 - repo: https://github.com/pycqa/pydocstyle
-  rev: '6.1.1'
+  rev: '6.3.0'
   hooks:
     - id: pydocstyle
       exclude: ^(grits/tests/|grits/compounds/|setup.py|docs/)

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(

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")