in write_neb and write_pathfinder_neb
get_parent_structures and get_parent_image_structures are called first and attempt NEB line sorting based on the old tolerance mthod.
With structure indexing, the manifests should be used as they later are, and the sorting should be skipped.
Maybe move the manifest structuring into an alternate version of sort_neb_lines?
(test: combination input in test_atom_indexing fails)
cmgtam
commented
7 years ago
in write_neb and write_pathfinder_neb get_parent_structures and get_parent_image_structures are called first and attempt NEB line sorting based on the old tolerance mthod. With structure indexing, the manifests should be used as they later are, and the sorting should be skipped.
Maybe move the manifest structuring into an alternate version of sort_neb_lines?
(test: combination input in test_atom_indexing fails)