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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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No "thermo_data" folder #194

Closed hpatel1567 closed 5 months ago

hpatel1567 commented 1 year ago

Hi

I am using QCG with Jan 2023 bleeding edge version of xtb. I do not see a "thermo_data" folder within the ensemble folder or anywhere else. How do I determine the configurational entropy? I don't see it in the output either.

Thanks, Hetal

cplett commented 1 year ago

Hi, that the thermo_data file is missing in the ensemble folder is strange and I'm yet unsure how this can happen. However, there is the possibility to analyze the resulting ensemble( e.g. full_ensemble.xyz in the ensemble directory) with crest afterwards. You can use the cluster.xyz in the grow directory and cregen which is invoked with the command line call crest cluster.xyz --cregen full_ensemble.xyz to get different information (including the configurational entropy) of the final ensemble.

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