Re: [Spglib-users] Stop to support ASE Atoms-like input in spglib for python

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

Hi Maja,

Thanks for your reply!

ASE Atoms is not just a container of crystal structure. I feel spglib
is more fundamental than ASE Atoms. Like pymatgen, ASE can have spglib
its inside and I may expect it from the recent commit of ASE
repository,
https://gitlab.com/ase/ase/blob/master/ase/spacegroup/spacegroup.py

Best regards,

Togo


On Wed, Oct 11, 2017 at 5:13 PM, Maja-Olivia Lenz
<le...@fh...> wrote:
> Dear Togo,
>
> I hope you just mean to stop answering questions concerning that. To
> remove the functionality itself would be a step backwards in my opinion.
> It should just be made very clear to the users, that just the basic
> functionality is supported.
>
> Regards,
> Maja
>
> On 10/11/2017 10:04 AM, Atsushi Togo wrote:
>> Dear spglib-users,
>>
>> I have a question to spglib-for-python users.
>>
>> Currently spglib for python supports limited features of ASE
>> Atoms-like-class as its input crystal structure for symmetry search.
>> But users may think that spglib supports full feature of ASE
>> Atoms-like-class, which is confusing.  Spglib is getting to be popular
>> and popular. I am afraid of problems to happen. So I am considering to
>> stop spglib's ASE-Atoms support as soon as possible.
>>
>> Is it OK for spglib-users? Is there any problem?
>>
>> Togo
>>
>
> --
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> Maja-Olivia Lenz
> Fritz-Haber-Institut der Max-Planck-Gesellschaft
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...