cattsunami.core#

Submodules#

Classes#

OCPNEB

Reaction

Initialize Reaction object

Package Contents#

class cattsunami.core.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)#
class cattsunami.core.Reaction(reaction_db_path: str, adsorbate_db_path: str, reaction_id_from_db: int | None = None, reaction_str_from_db: str | None = None, reaction_type: str | None = None)#

Initialize Reaction object

reaction_db_path#
reaction_db#
adsorbate_db#
entry#
get_desorption_mapping(reactant)#

Get mapping for desorption reaction