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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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IMTD-GC segfaults on atoms and diatoms #320

Closed jevandezande closed 1 month ago

jevandezande commented 1 month ago

The imtd-gc method segfaults almost immediately if a geometry with a single atom is given. If a geometry with two atoms is given, it typically fails in the trial MTDs, otherwise it fails due to an "empty ensemble filecrest_rotamers.xyz" or segfaults in the Multilevel Ensemble Optimization.

Obviously, nobody should run these, but it would be preferable if CREST would failover to an optimization if 3 or fewer atoms were requested and fake that it ran imtd-gc by outputting the usual crest_conformers.xyz, crest_best.xyz, etc. files.

pprcht commented 1 month ago

It did that previously. I will check if/where it needs to be reinstated. Thanks for noticing.

pprcht commented 1 month ago

322 should take care of it.