[ase-users] ASE-3.13 release candidate

[Ask Hjorth Larsen]

Hi

2017-01-19 12:08 GMT+01:00 Tom Daff via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi!
>
> With regards to the removal of the 'dummy' lattice vectors that used to
> be added for surfaces, I actually found that they were sometimes useful
> as vacuum=None and vacuum=0 didn't mean the same thing. Setting
> vacuum=None was an easy way of getting an oriented bulk cell identical
> to the surface, whereas vacuum=0 gives you the same atoms but with no
> separation between the top and bottom layers. Of course it is possible
> to work out the interlayer spacing and add that as 'vacuum' to achieve
> the same thing, but I thing the documentation for build.surface also
> needs to be updated to reflect the changes.
>
> Tom

Could you provide a specific example as a script?

Best regards
Ask

>
>
>
>
> On 17/01/17 10:22, Jens Jørgen Mortensen via ase-users wrote:
>> Hi!
>>
>> I've just uploaded ase-3.13.0rc1 to PyPI.  I would love as many of you
>> to install it and try it out on some of the things you use ASE for:
>>
>>     $ pip install ase --pre --user
>>
>> or
>>
>>     $ pip3 install ase --pre --user
>>
>> See (incomplete) list of changes since 3.12 here:
>>
>> https://wiki.fysik.dtu.dk/ase/releasenotes.html#git-master-branch
>>
>> Jens Jørgen
>>
>>
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