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GardenGroupUO / Organisms

The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)
https://organisms.readthedocs.io
GNU Affero General Public License v3.0
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Use a function that has not been defined #5

Closed BEbillionaireUSD closed 3 years ago

BEbillionaireUSD commented 3 years ago

In the file Cluster.py at line 205, there is energy = self.get_potential_energy(). However, the class Cluster does not have a function named get_potential_energy()

geoffreyweal commented 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

GardenGroupUO commented 3 years ago

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

GardenGroupUO commented 3 years ago

I will assume that this question has been resolved.

BEbillionaireUSD commented 3 years ago

Thanks! It has been resolved.

GardenGroupUO commented 3 years ago

Awesome! If you are using this program keep asking questions if things are not working!