How to sort ase xyz file according to ascending order of energies about extxyz

[Amitcuhp]

Very thankful to you in advance

[bernstei]

This is a general python question, no specific to extxyz or libAtoms. More or less: python -c 'import ase.io<http://ase.io>; ase.io<http://ase.io>.write("outfile.xyz<http://outfile.xyz>", sorted(ase.io<http://ase.io>.read("infile.xyz<http://infile.xyz>", ":"), key=lambda at: at.info<http://at.info>["energy"]))' (assuming the energy is in the info key "energy")

[jameskermode]

Thanks Noam. I tried to edit out the bogus links above, but it seems email replies don't support Markdown. Here's a copy-pastable version

python -c 'import ase.io; ase.io.write("outfile.xyz", sorted(ase.io.read("infile.xyz", ":"), key=lambda at: at.info["energy"]))'

[Amitcuhp]

Thanks for your help. I am very thankful to you.

Can you tell me one think more please:

How to add values to all the energies .
in simple words , i want to add 200 to all energies values...can u help