cattsunami.core.ocpneb

Classes

OCPNEB

Module Contents

class cattsunami.core.ocpneb.OCPNEB(images, checkpoint_path, k=0.1, fmax=0.05, climb=False, parallel=False, remove_rotation_and_translation=False, world=None, dynamic_relaxation=True, scale_fmax=0.0, method='aseneb', allow_shared_calculator=False, precon=None, cpu=False, batch_size=4)

Bases: ase.neb.DyNEB

batch_size

config

trainer

a2g

intermediate_energies = []

intermediate_forces = []

cached = False

load_checkpoint(checkpoint_path: str) → None

Load existing trained model

Parameters:

checkpoint_path – string Path to trained model

get_forces()

Evaluate and return the forces.

set_positions(positions)

get_precon_forces(forces, energies, images)