[ase-users] ase Atoms methods

[Carsten Rostgaard]

Jens Jørgen Mortensen wrote:
>>> * reduce_atoms_into_cell()
>>> Move atoms so that all atoms are within the unit cell. Convenient for
>>> plotting (If a non-orthorhombic minimal unit cell is more natural to
>>> be used in constructing the supercell.)
>>>       
>
> I have also needed this some times, but we need a better name!
>   
In the old ASE, the geometry module had a method called 
"MoveAllAtomsIntoUnitCell(atoms)" doing exactly this.

In practice these days, I just use:

atoms.set_scaled_positions(atoms.get_scaled_positions())

which works, since get_scaled... has a % 1 command.