[ase-users] ASE-3.13 release candidate

[Jens Jørgen Mortensen]

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...

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.

Jens Jørgen

>
>
> -- 
> Andrew Peterson
> Assistant Professor
> Brown University School of Engineering
> Barus & Holley 247
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>
>
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