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

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

Author: pre-commit-ci[bot]

ipsuite/configuration_generation/packmol.py

@@ -9,7 +9,6 @@
 import ase.units
 import h5py
 import numpy as np
-import rdkit2ase
 import znh5md
 import zntrack
 
@@ -71,7 +70,7 @@ def run(self):
             data = self.data
 
         frames = [
-            #rdkit2ase.pack(
+            # rdkit2ase.pack(
             pack(
                 data=data,
                 counts=self.count,

test_pack.py

@@ -1,15 +1,15 @@
-import pytest
-import numpy as np
-from unittest.mock import patch, MagicMock
-import ase
+from unittest.mock import MagicMock, patch
 
-from ipsuite import Packmol, MultiPackmol
+import ase
+import pytest
 
+from ipsuite import MultiPackmol, Packmol
 
 # -----------------------------
 # Helpers
 # -----------------------------
 
+
 def dummy_atoms():
     return ase.Atoms("H2")
 
@@ -18,6 +18,7 @@ def dummy_atoms():
 # Basic init tests
 # -----------------------------
 
+
 def test_packmol_ratio_default():
     node = Packmol(
         data=[[dummy_atoms()]],
@@ -50,6 +51,7 @@ def test_packmol_data_count_mismatch():
 # Mutable default safety
 # -----------------------------
 
+
 def test_ratio_not_shared_between_instances():
     a = Packmol(
         data=[[dummy_atoms()]],
@@ -70,6 +72,7 @@ def test_ratio_not_shared_between_instances():
 # run() call test (mock pack)
 # -----------------------------
 
+
 @patch("ipsuite.pack.pack")
 @patch("ipsuite.pack.znh5md.IO")
 def test_packmol_run_calls_pack(mock_io, mock_pack):
@@ -94,6 +97,7 @@ def test_packmol_run_calls_pack(mock_io, mock_pack):
 # MultiPackmol inheritance test
 # -----------------------------
 
+
 @patch("ipsuite.pack.pack")
 @patch("ipsuite.pack.znh5md.IO")
 def test_multipackmol_multiple_configs(mock_io, mock_pack):