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BugFix: Only consider converged TSGuesses for min(energies)
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alongd committed Apr 2, 2019
1 parent 9967405 commit 2a95570
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -855,7 +855,7 @@ def determine_most_likely_ts_conformer(self, label):
# currently we take the most stable guess. We'll need to implement additional checks here:
# - normal displacement mode of the imaginary frequency
# - IRC
e_min = min(energies)
e_min = min([e for e in energies if e is not None])
i_min = energies.index(e_min)
self.species_dict[label].chosen_ts = None
logging.info('\n\nShowing geometry *guesses* of successful TS guess methods for {0} of {1}:'.format(
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