[ase-users] sorting by number of atoms

Kim Nicoli kimnicoli.93 at gmail.com
Sun Feb 18 12:03:03 CET 2018


Hello,

I am new to this ASE and I am trying to become confident with both the
environment and database. Therefore, I have a simple question:
Is there a simple and straightforward way to sort (and save/update  after
the sorting) a database of atoms over the *number of atoms* in a decreasing
order? This is to say that I would like the longest molecules to be on the
first row and so on.
I went through the documentation and I guess this should be feasible and
not that complicated but I am not getting the right syntax to do it.

Thanks for any help!
With my best regards,

-- 
*Kim Nicoli*
*--------------------------------------------------------------*
*Contact No: +39 3489875018*
*Guest Master Student Researcher, Non-Equlibrium Statistical Mechanics*
*Nordic Institute for Theoretical Physics (NORDITA), **Roslagstullbacken
23, Stockholm, Sweden*
*Department of Physics, University of Turin, Via Pietro Giuria 1, Torino,
Italy*
*--------------------------------------------------------------*
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