move fast and break things...

cctk/molecule.py

@@ -1580,7 +1580,7 @@ def new_from_smiles(cls, smiles, max_num_atoms=None):
             raise ValueError(f"Molecule could not be generated from SMILES ``{smiles}`` -- invalid chemistry!\n{e}")
 
         rdkm = Chem.AddHs(rdkm)
-        if (max_num_atoms is not None) and (rdkm.GetNumAtoms(rdkm) > max_num_atoms):
+        if (max_num_atoms is not None) and (rdkm.GetNumAtoms() > max_num_atoms):
             raise ValueError(f"Number of atoms exceeds user-defined threshold ``{max_num_atoms}``")
 
         # https://github.com/rdkit/rdkit/issues/1433

setup.py

@@ -11,13 +11,13 @@
     packages=["cctk", "cctk.data", "cctk.groups"],
 #    include_package_data=True,
     package_data={"cctk.data": ["*"], "cctk.groups": ["*"],},
-    version="v0.2.20",
+    version="v0.2.21",
     license="Apache 2.0",
     description="computational chemistry toolkit",
     author="Corin Wagen and Eugene Kwan",
     author_email="[email protected]",
     url="https://github.com/ekwan/cctk",
-    download_url="https://github.com/ekwan/cctk/archive/v0.2.20.tar.gz",
+    download_url="https://github.com/ekwan/cctk/archive/v0.2.21.tar.gz",
     install_requires=["numpy", "networkx", "importlib_resources", "scipy", "pyahocorasick", "basis_set_exchange", "pyyaml"],
     long_description=long_description,
     long_description_content_type='text/markdown',

test/test_molecule.py

@@ -205,6 +205,9 @@ def test_rdkit(self):
         mol = cctk.Molecule.new_from_name("acetic acid")
         self.assertEqual(len(mol.atomic_numbers), 8)
 
+        with self.assertRaises(ValueError):
+            mol = cctk.Molecule.new_from_smiles("CCCCCCCCCCCCCCCCCCCC", max_num_atoms=10)
+
     def test_fragment(self):
         m = cctk.GaussianFile.read_file("test/static/periodic.gjf").get_molecule()
         m = m.assign_connectivity(periodic_boundary_conditions=np.array([20, 20, 20]))