Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

'psi4.core' has no attribute 'opt_clean' #47

Open
Rdk0 opened this issue Sep 12, 2023 · 0 comments
Open

'psi4.core' has no attribute 'opt_clean' #47

Rdk0 opened this issue Sep 12, 2023 · 0 comments

Comments

@Rdk0
Copy link

Rdk0 commented Sep 12, 2023

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'

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant