findTransitionState should not default to assuming a cluster

pele-python / pele

Python energy landscape explorer

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findTransitionState should not default to assuming a cluster #3

Open js850 opened 11 years ago

js850 commented 11 years ago

by default it uses orthogopt(). this should be changed.

smcantab commented 8 years ago

yes this is dangerous, I think that by default it should assume that there are no symmetries (+ raise a warning). I am happy to change this and send a PR

js850 commented 8 years ago

please do