Closed BEbillionaireUSD closed 3 years ago
Hey cherylLbt
The Cluster object inherits the Atoms class from ASE, which contains the function get_potential_energy
See https://wiki.fysik.dtu.dk/ase/ase/atoms.html for more information about how the Atoms object and get_potential_energy works in ASE
Refer to the documentation to see how to create the RunMinimisation.py script for your cluster system
https://organisms.readthedocs.io/en/latest/Local_Minimisation_Function.html
I will assume that this question has been resolved.
Thanks! It has been resolved.
Awesome! If you are using this program keep asking questions if things are not working!
In the file
Cluster.py
at line 205, there isenergy = self.get_potential_energy()
. However, the classCluster
does not have a function namedget_potential_energy()