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

Question

Amitcuhp opened this issue 2 years ago · 4 comments

How to sort ase xyz file in ascending order of energies

Answer 1 · 2023-03-06T07:39:49.000Z

Very thankful to you in advance

Answer 2 · 2023-03-06T13:58:34.000Z

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")

Answer 3 · 2023-03-06T14:13:27.000Z

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"]))'

Answer 4 · 2023-03-06T16:16:04.000Z

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