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Changed a ValueError in h_abstraciton heuristics into a warning (#649)
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ARC shouldn't crush if a single TS cannot be found using heuristics.
Converted an error into a logger warning.
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kfir4444 committed Apr 24, 2023
2 parents 28c74ea + 5ea0d4d commit 6e1334e
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion arc/job/adapters/ts/heuristics.py
Original file line number Diff line number Diff line change
Expand Up @@ -938,7 +938,8 @@ def h_abstraction(arc_reaction: 'ARCReaction',
Entries are Cartesian coordinates of TS guesses for all reactions.
"""
if not len(rmg_reactions):
raise ValueError('Cannot generate TS guesses without an RMG Reaction object instance.')
logger.warning(f'Cannot generate TS guesses for {arc_reaction} without an RMG Reaction object instance.')
return list()

xyz_guesses = list()
dihedral_increment = dihedral_increment or DIHEDRAL_INCREMENT
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