[ase-users] Sort Atoms in specific Order

[Mikkel Strange]

Hi Fabian,

perhaps you could use a list of indices to reorder the atoms the way you like them.
Here is a simple example:

from ase import Atoms
slab = Atoms(symbols='HHeLi')
perm = [2, 0, 1]
slab = slab[perm]

which produces
Atoms(symbols='LiHHe')

best regards,
Mikkel


________________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] on behalf of fabian via ase-users [ase-users at listserv.fysik.dtu.dk]
Sent: Friday, April 07, 2017 12:05 PM
To: ase-users
Subject: [ase-users] Sort Atoms in specific Order

Dear all ,

I want to sort the order of the atoms in my  Output files

in a specific order.

currently i use:

slab=sort(slab, tags=None)

Which sets them in alphabetical order. I want to determine the order myself

All the best


fabian

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