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findTransitionState should not default to assuming a cluster #3

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js850 opened this issue Aug 20, 2013 · 2 comments
Open

findTransitionState should not default to assuming a cluster #3

js850 opened this issue Aug 20, 2013 · 2 comments

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@js850
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js850 commented Aug 20, 2013

by default it uses orthogopt(). this should be changed.
khs26 pushed a commit that referenced this issue Dec 9, 2014
Merge pull request #3 from pele-python/master
70d78ec 
Pull from main Pele repository 03/12/14
@smcantab
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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
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js850 commented Feb 19, 2016

please do

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@js850 @smcantab