Skip to content

Commit

Permalink
Update pyscf.py
Browse files Browse the repository at this point in the history
Update grad interface due to api changes in pyscf-2.4
  • Loading branch information
sunqm authored Jan 1, 2024
1 parent 57b2300 commit 752fea8
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion python/dftd3/pyscf.py
Original file line number Diff line number Diff line change
Expand Up @@ -391,7 +391,7 @@ def grad(scf_grad: rhf_grad.Gradients, **kwargs):
----------------------------------------------
"""

if not isinstance(scf_grad, rhf_grad.Gradients):
if not isinstance(scf_grad, rhf_grad.GradientsBase):
raise TypeError("scf_grad must be an instance of Gradients")

# Ensure that the zeroth order results include DFTD3 corrections
Expand Down

0 comments on commit 752fea8

Please sign in to comment.