File ~/miniconda3/envs/psi4/lib/python3.8/site-packages/psikit/psikit.py:82, in Psikit.optimize(self, basis_sets, return_wfn, name, multiplicity, maxiter)
79 self.mol = self.xyz2mol()
81 if not self.debug:
---> 82 self.psi4.core.opt_clean() # Seg fault will occured when the function is called before optimize.
83 return scf_energy
AttributeError: module 'psi4.core' has no attribute 'opt_clean'
on Ubuntu 20.04 the following
pk = Psikit() methanol = 'CO' pk.read_from_smiles(methanol) pk.optimize()
generates this output:
Optimizer: Optimization complete! followed by this error message:
AttributeError Traceback (most recent call last) Cell In[11], line 4 2 methanol = 'CO' 3 pk.read_from_smiles(methanol) ----> 4 pk.optimize()
File ~/miniconda3/envs/psi4/lib/python3.8/site-packages/psikit/psikit.py:82, in Psikit.optimize(self, basis_sets, return_wfn, name, multiplicity, maxiter) 79 self.mol = self.xyz2mol() 81 if not self.debug: ---> 82 self.psi4.core.opt_clean() # Seg fault will occured when the function is called before optimize. 83 return scf_energy
AttributeError: module 'psi4.core' has no attribute 'opt_clean'