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fixed: failed image creation in periodic hops #10

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fixed: failed image creation in periodic hops #10

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ff5f696
same endpoint coordinate error fix
Jan 6, 2026
32a5ae3
tweak error message
esoteric-ephemera Jan 8, 2026
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25 changes: 18 additions & 7 deletions src/atomate2/common/jobs/approx_neb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -312,13 +312,24 @@ 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(
"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"]

# add selective dynamics to structure
Expand Down