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@cplett cplett commented Feb 7, 2025

The charges and the number of unpaired electrons were not set correctly for the cluster growth. This issue is fixed with this commit.

Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
@pprcht pprcht merged commit 53290da into crest-lab:master Feb 14, 2025
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2 participants