[Spglib-users] Issue with pyspglib

[Éric G. <ger...@sj...>]

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

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