search

votca / PyVOTCA

Generic tools to interact with Votca using Python
Apache License 2.0
1 stars 1 forks source link

add_atom() broken #6

Closed baumeier closed 3 years ago

baumeier commented 3 years ago

After recent changes, building a molecule by adding atoms as in

mol=Molecule()
### make it by hand
#mol.add_atom("C", 0,0,0)

fails:

  File "run_votca.py", line 11, in <module>
    mol.add_atom("C", 0,0,0)
  File "/data/bbaumeie/PyVOTCA/PyVOTCA/molecule.py", line 18, in add_atom
    self.elements.append(element)
AttributeError: 'NoneType' object has no attribute 'append'