Re: [Spglib-users] Issue with pyspglib

[Atsushi T. <atz...@gm...>]

What is the difficult point of the document below?
http://spglib.sourceforge.net/pyspglibForASE/

Togo

On Mon, Jul 6, 2015 at 4:11 PM, Éric Germaneau <ger...@sj...> wrote:
> 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
> English
> Chinese (Simplified)
>
> English
> Chinese (Simplified)
>
>
> ------------------------------------------------------------------------------
> Don't Limit Your Business. Reach for the Cloud.
> GigeNET's Cloud Solutions provide you with the tools and support that
> you need to offload your IT needs and focus on growing your business.
> Configured For All Businesses. Start Your Cloud Today.
> https://www.gigenetcloud.com/
> _______________________________________________
> Spglib-users mailing list
> Spg...@li...
> https://lists.sourceforge.net/lists/listinfo/spglib-users
>
>
>
>
> --
> 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
>
> ------------------------------------------------------------------------------
> Don't Limit Your Business. Reach for the Cloud.
> GigeNET's Cloud Solutions provide you with the tools and support that
> you need to offload your IT needs and focus on growing your business.
> Configured For All Businesses. Start Your Cloud Today.
> https://www.gigenetcloud.com/
> _______________________________________________
> Spglib-users mailing list
> Spg...@li...
> https://lists.sourceforge.net/lists/listinfo/spglib-users
>



-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...