[ase-users] ASE-3.13 release candidate

[Ask Hjorth Larsen]

Hi

2017-01-20 8:01 GMT+01:00 Jens Jørgen Mortensen via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> On 01/19/2017 08:00 PM, Peterson, Andrew via ase-users wrote:
>>
>>
>> On Thu, Jan 19, 2017 at 10:31 AM, Ask Hjorth Larsen wrote:
>>
>>     Interesting. I agree that it makes sense and is cleaner to have a
>>     setting which produces a valid bulk configuration as a special case of
>>     the surface() call.
>>
>>
>> +1. I've used this feature before.
>>
>>     But what parameter/value should be used to request this behaviour?
>>
>>
>> What about specifying a non-ambiguous keyword string like `vacuum='bulk'`?
>> Or does that create issues for non-English translations? Then I guess
>> `vacuum=False` or `vacuum=-1` are the two remaining options...

Thanks for caring about internationalization! :)

We can decide any interface we want; only the GUI is translated, and
it the GUI should not rely on users typing keywords (it would use
spinbuttons or something similar with translated labels).

>
>
> I think vacuum='bulk' is a good idea.  I guess we should set pbc to [1,1,1]
> for that case.  A merge request would be very welcome.

I can likely do this while travelling today.

Best regards
Ask

>
> Jens Jørgen
>
>>
>>
>> --
>> Andrew Peterson
>> Assistant Professor
>> Brown University School of Engineering
>> Barus & Holley 247
>> 184 Hope Street
>> Providence, RI 02912
>> (401) 863-2153
>> http://brown.edu/go/catalyst
>>
>>
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