get_final_results

nebscape_lib_class.get_final_results(reaction_id=None, band_id=None)

Collect NEB results with their optional Sella/IRC refinement outputs.

Parameters:

  • reaction_id (int, optional) – Restrict results to one reaction. Default: None (all reactions).

  • band_id (int, optional) – Restrict results to one band, also respecting reaction_id. Default: None (all bands with recorded NEB summaries).

Returns:

dict – workflow is 'nebscape'. bands is a list of dictionaries with band_id, reaction_id, neb_summary (a summary view), neb_images (ordered result-image views), sella_irc_info (a refinement-info view or None), and sella_irc_frames (lists under sella, irc_forward, and irc_reverse). Image and frame views expose ASE structures through .atoms. bands is empty when no matching NEB summary has been recorded.

Notes

These are the available saved products, including unsuccessful outcomes; their presence does not establish workflow completion or convergence. Check neb_summary.scientific_outcome_name and, when available, sella_irc_info.status_name and sella_irc_info.irc_connected.

Sella refines a transition-state candidate and IRC follows its branches; neither replaces the stored NEB band. The outputs remain separate, and NEB barriers are not recomputed from Sella/IRC. Missing trajectories yield empty lists: IRC may have run without saving frames when return_irc_traj=False. Frames retain their sella_restart IDs. Keep the library open while using the returned views.