[ase-users] Version confusion

[Jens Jørgen Mortensen]

On 05/02/2017 02:32 PM, Jens Jørgen Mortensen via ase-users wrote:
> 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

That should have been:

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

Jens Jørgen

>
> 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
>>
>>
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users