Linting

python/chemiscope/structures/__init__.py

@@ -18,7 +18,7 @@
     ase_tensors_to_ellipsoids,
     ase_vectors_to_arrows,
 )
-from ._mda import (
+from ._mda import (  # noqa: F401
     _mda_to_json,
     _mda_valid_structures,
     _mda_list_atom_properties,
@@ -47,7 +47,7 @@ def _guess_adapter(frames):
     stk_frames, use_stk = _stk_valid_structures(frames)
     if use_stk:
         return stk_frames, "stk"
-    
+
     mda_frames, use_mda = _mda_valid_structures(frames)
     if use_mda:
         return mda_frames, "mda"
@@ -133,10 +133,11 @@ def extract_properties(frames, only=None, environments=None):
         raise RuntimeError(
             "stk molecules do not contain properties, you must manually provide them"
         )
-    
+
     elif adapter == "mda":
         raise RuntimeError(
-            "MDAnalysis molecules do not contain properties, you must manually provide them"
+            "MDAnalysis molecules do not contain properties, you"
+            "must manually provide them"
         )
 
     else:

python/chemiscope/structures/_mda.py

@@ -25,7 +25,8 @@ def _mda_to_json(ag):
     if ag.dimensions is not None:
         data["cell"] = list(
             np.concatenate(
-                mda.lib.mdamath.triclinic_vectors(ag.dimensions), dtype=np.float64
+                mda.lib.mdamath.triclinic_vectors(ag.dimensions),
+                dtype=np.float64,
                 # should be np.float64 otherwise not serializable
             )
         )

python/tests/mda_structures.py

@@ -10,7 +10,6 @@
 BASE_FRAME.atoms.positions = np.array([[0, 0, 0], [1, 1, 1], [2, 2, 5]])
 
 
-
 class TestStructures(unittest.TestCase):
     """Conversion of structure data to chemiscope JSON"""