-
Notifications
You must be signed in to change notification settings - Fork 38
Open
Description
This line was clearly intended to reference "SE_GSM" not "SE-GSM" (although should have been implemented with isinstance or explicitly on the subclass):
| if self.__class__.__name__ == "SE-GSM" and self.done_growing: |
if self.__class__.__name__ == "SE-GSM" and self.done_growing:
fp = self.find_peaks('opting')
if self.energies[self.nnodes-1] > self.energies[self.nnodes-2] and fp > 0 and self.nodes[self.nnodes-1].gradrms > self.CONV_TOL:
printcool('Last node is not a minimum, Might need to verify that the last node is a minimum')
This may lead the final node in SE_GSM runs to not be optimized appropriately
Reactions are currently unavailable
Metadata
Metadata
Assignees
Labels
No labels