[ase-users] Version confusion

[Jens Jørgen Mortensen]

On 05/02/2017 10:48 AM, Martin Baeker via ase-users wrote:
> Dear ASE experts,
>
> I just downloaded the current ASE version (3.13) and noted the following:
>
> in atoms.py in this version, angles are used in radians:
>
>    def rotate(self, v, a=None, center=(0, 0, 0), rotate_cell=False):
>    ......
>         norm = np.linalg.norm
>         v = string2vector(v)
>         if a is None:
>             a = norm(v)
>         if isinstance(a, (float, int)):
>             v /= norm(v)
>             c = cos(a)
>             s = sin(a)
>         else:
>
> This seems also to agree with the behaviour in the program, If I perform
> cell.rotate(a=2*3.1415926, v='z')
> on an Atoms object, the positions are unchanged
>
> However, the atoms.py linked at the documentation site has an
> additional conversion from grad to rad:

Yes, this is a bit confusing.  The link to atoms.py you mention is some 
version in the middle of 3.13 and what will become 3.14.  It should have 
been a link to the 3.13 version :-(

You can read here about the changes for 3.14 where we will start to use 
degrees everywhere:

https://wiki.fysik.dtu.dk/ase/releasenotes.html#git-master-branch

Jens Jørgen

>
> https://wiki.fysik.dtu.dk/ase/_modules/ase/atoms.html#Atoms.rotate
>
>         if isinstance(a, (float, int)):
>             a *= pi / 180
>             v /= norm(v)
>             c = cos(a)
>             s = sin(a)
>
> I'm a bit confused by that - am I overlooking something or is this a 
> disagreement?
>
> Which behaviour is correct?
>
> Thanks for any help,
>
> Martin.
>
>
>
>                    Priv.-Doz. Dr. Martin Bäker
>                    Institut für Werkstoffe
>                    Technische Universität Braunschweig
>                    Langer Kamp 8
>                    38106 Braunschweig
>                    Germany
>                    Tel.: 00-49-531-391-3065
>                    Fax   00-49-531-391-3058
>                    e-mail <martin.baeker at tu-bs.de>
> http://www.tu-braunschweig.de/ifw/institut/mitarbeiter/baeker
> http://www.scienceblogs.de/hier-wohnen-drachen
>
>
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