cattsunami.core#
Submodules#
Classes#
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#
- 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#
- get_desorption_mapping(reactant)#
Get mapping for desorption reaction