From ff5f696d5dd5e0d0952b66a57149e972a4052436 Mon Sep 17 00:00:00 2001 From: Roberta Pascazio Date: Tue, 6 Jan 2026 06:36:33 -0800 Subject: [PATCH 1/2] same endpoint coordinate error fix --- src/atomate2/common/jobs/approx_neb.py | 23 ++++++++++++++++------- 1 file changed, 16 insertions(+), 7 deletions(-) diff --git a/src/atomate2/common/jobs/approx_neb.py b/src/atomate2/common/jobs/approx_neb.py index 0db6aedc45..25bebee3ca 100644 --- a/src/atomate2/common/jobs/approx_neb.py +++ b/src/atomate2/common/jobs/approx_neb.py @@ -312,13 +312,22 @@ def get_images_and_relax( continue # potential place for uuid logic if depth first is desirable - pathfinder_output = get_pathfinder_results( - ep_structures[ini_ind], - ep_structures[fin_ind], - working_ion, - n_images[hop_idx], - host_chgcar, - ) + + try: + pathfinder_output = get_pathfinder_results( + ep_structures[ini_ind], + ep_structures[fin_ind], + working_ion, + n_images[hop_idx], + host_chgcar, + ) + except ValueError: + warnings.warn( + "Pathfinder is failing cause initial and final " + "geometry are the same image. excluding this hop.", + stacklevel=2, + ) + images_list = pathfinder_output["images"] # add selective dynamics to structure From 32a5ae3065279382212b893be0eb47e78baeeae5 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 8 Jan 2026 15:52:13 -0800 Subject: [PATCH 2/2] tweak error message --- src/atomate2/common/jobs/approx_neb.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/atomate2/common/jobs/approx_neb.py b/src/atomate2/common/jobs/approx_neb.py index 25bebee3ca..edd07d9b29 100644 --- a/src/atomate2/common/jobs/approx_neb.py +++ b/src/atomate2/common/jobs/approx_neb.py @@ -323,10 +323,12 @@ def get_images_and_relax( ) except ValueError: warnings.warn( - "Pathfinder is failing cause initial and final " - "geometry are the same image. excluding this hop.", + "NEBPathfinder can fail when the initial and final " + "images along a hop are nearly identical. " + "Excluding this hop.", stacklevel=2, ) + continue images_list = pathfinder_output["images"]