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

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

lambench/metrics/results/results.json

@@ -3513,4 +3513,4 @@
       ]
     }
   }
-}
+}

lambench/metrics/results/scatter.json

@@ -95,4 +95,4 @@
     "std": 135.56,
     "generalizability error": 0.34
   }
-]
+]

lambench/models/ase_models.py

@@ -103,7 +103,9 @@ def _init_orb_calculator(self) -> Calculator:
         from orb_models.forcefield import pretrained
         from orb_models.forcefield.calculator import ORBCalculator
 
-        orbff = pretrained.ORB_PRETRAINED_MODELS[self.model_name.replace('_', '-')](device="cuda")
+        orbff = pretrained.ORB_PRETRAINED_MODELS[self.model_name.replace("_", "-")](
+            device="cuda"
+        )
         return ORBCalculator(orbff, device="cuda")
 
     def _init_sevennet_calculator(self) -> Calculator:

lambench/tasks/calculator/torsionnet/torsionnet.py

@@ -27,7 +27,7 @@ def run_torsionnet(
             assert len(frame) == 1
             atoms: Atoms = frame.to_ase_structure()[0]  # type: ignore
             atoms.calc = model.calc
-            pred_energy = atoms.get_potential_energy() * 23.0609 # eV to kcal/mol
+            pred_energy = atoms.get_potential_energy() * 23.0609  # eV to kcal/mol
             result[fragment.name].append(pred_energy)
             label_energy = frame.data["energies"][0]
             label[fragment.name].append(label_energy)