get_finalized_minhop_structures

nebscape_lib_class.get_finalized_minhop_structures(*, eligible_only=True, require_complete_groups=True, run_mode=None, **filters)

Return registered finalized endpoints in native input order.

Parameters:

  • eligible_only (bool, optional) – Include only intact, converged outputs. Default: True.

  • require_complete_groups (bool, optional) – Include only outputs from groups with all required outcomes committed. Default: True.

  • run_mode (str or int, optional) – Restrict outputs to 'search' (0) or 'optimize_only' (1). Default: None (both modes).

  • **filters (keyword arguments) – Target filters: molecule_id, molecule_ids, reaction_id, target_kind and target_id. No filters includes all targets.

Returns:

list of nebscape_structure_class – Matching finalized structure views with source, reference and finalization-work identities added to their ASE atoms.info. Pending or omitted inputs have no output structure and are excluded.

Notes

By default, include only intact, converged outputs from completed groups, exactly the endpoint population available to geometry preparation. This includes finalized preparation seeds and prepared starts, regardless of the old raw-history accepted_for_pairing flag. filters accepts molecule_id, molecule_ids, reaction_id, target_kind and target_id. It does not imply that a particular endpoint was selected into a geometry pair.