Re: [Spglib-users] Issue with pyspglib

[Éric G. <ger...@sj...>]

Hey,

I  think it's from atoms module.
Something has changed in the way to use it but I don't know what.
I also forgot why I needed this module actually.
I'm really wondering how do people do this thing now, it's maybe not 
require anymore.
Thanks,

                   Éric.

On 07/06/2015 03:02 PM, Atsushi Togo wrote:
> Hi,
>
> Where is your Atoms class installed?
>
> Togo
>
> On Mon, Jul 6, 2015 at 8:34 AM, Éric Germaneau <ger...@sj...> wrote:
>> Dear all,
>>
>> I use to use pyspglib two years ago but recently got an issue.
>> The following simple script doesn't work anymore:
>>
>> #!/usr/bin/python
>>
>> from numpy import *
>> from pyspglib import spglib
>> from atoms import *
>>
>> lattice = array([[4.,0.,0.], [0.,4.,0.], [0.,0.,3.]])
>> position = array([
>>      [0.0, 0.0, 0.0],
>>      [0.5, 0.5, 0.5],
>>      [0.3, 0.3, 0.0],
>>      [0.7, 0.7, 0.0],
>>      [0.2, 0.8, 0.5],
>>      [0.8, 0.2, 0.5]
>>      ])
>> atom_type = array([1,1,2,2,2,2])
>> atom_symbols = ['H', 'H', 'He', 'He', 'He', 'He']
>> atoms = Atoms( cell=lattice, scaled_positions=position, symbols=atom_symbols
>> )
>> print atoms.symbols
>> print atoms.numbers
>> print spglib.get_spacegroup(atoms, 1e-5)
>>
>> Here is the error I get:
>>
>> Traceback (most recent call last):
>>    File "./example2.py", line 18, in <module>
>>      atoms = Atoms( cell=lattice, scaled_positions=position,
>> symbols=atom_symbols )
>> NameError: name 'Atoms' is not defined
>>
>> I've installed atoms 0.1 and pyspglib 1.6.0.13 via pip.
>>
>> Can someone tell what changed and how to run this script now?
>>
>> Thanks.
>>
>> --
>> Éric Germaneau (艾海克), Specialist
>> Center for High Performance Computing
>> Shanghai Jiao Tong University
>> Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
>> Email:ger...@sj... Mobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn
>>
>> Chinese (Simplified) - detected
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>>
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>>
>>
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>

-- 
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
Email:ger...@sj... Mobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn