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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Bugixes for QCG #161

Closed cplett closed 1 year ago

cplett commented 1 year ago

Signed-off-by: cplett 82893466+cplett@users.noreply.github.com

pprcht commented 1 year ago

The GitHub workflow build seems to fail due to an update of Intel oneAPI to version 2023.0.0. I will fix that separately and proceed with the merge.