[ase-users] ase-users Digest, Vol 103, Issue 21

[John Kitchin]

What about vacuum=None?

vacuum='bulk' seems contradictory.

ase-users-request at listserv.fysik.dtu.dk writes:

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>    1. Re: ASE-3.13 release candidate (Jens J?rgen Mortensen)
>    2. Re: ASE-3.13 release candidate (Ask Hjorth Larsen)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 20 Jan 2017 08:01:58 +0100
> From: Jens J?rgen Mortensen <jensj at fysik.dtu.dk>
> To: "Peterson, Andrew" <andrew_peterson at brown.edu>,
> 	"ase-users at listserv.fysik.dtu.dk" <ase-users at listserv.fysik.dtu.dk>
> Subject: Re: [ase-users] ASE-3.13 release candidate
> Message-ID: <e0af6966-8433-b424-3d81-3afab191c449 at fysik.dtu.dk>
> Content-Type: text/plain; charset="windows-1252"; format=flowed
>
> 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 J?rgen
>
>>
>>
>> -- 
>> 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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>
> ------------------------------
>
> Message: 2
> Date: Fri, 20 Jan 2017 10:29:39 +0100
> From: Ask Hjorth Larsen <asklarsen at gmail.com>
> To: Jens J?rgen Mortensen <jensj at fysik.dtu.dk>
> Cc: "ase-users at listserv.fysik.dtu.dk"
> 	<ase-users at listserv.fysik.dtu.dk>
> Subject: Re: [ase-users] ASE-3.13 release candidate
> Message-ID:
> 	<CACu53wkXUKrzvULj37PVzAiX8qK0KgZOM3jU9+ObyRiO2gKYOQ at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi
>
> 2017-01-20 8:01 GMT+01:00 Jens J?rgen 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 J?rgen
>>
>>>
>>>
>>> --
>>> 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
>>>
>>>
>>> _______________________________________________
>>> ase-users mailing list
>>> ase-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>>
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>
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> End of ase-users Digest, Vol 103, Issue 21
> ******************************************


-- 
Professor John Kitchin
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
@johnkitchin
http://kitchingroup.cheme.cmu.edu