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

John Kitchin jkitchin at andrew.cmu.edu
Fri Jan 20 20:37:58 CET 2017 

I would favor False, or 0 in that case, or something that is "falsey"
like (), [], ''.

After that, I think the string 'none' is better than 'bulk', which seems
confusing.


Peterson, Andrew writes:

> `None` got co-opted for another purpose:
>
> https://gitlab.com/ase/ase/commit/dd297058e7
>
>
>
> On Fri, Jan 20, 2017 at 8:44 AM, John Kitchin via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
>> What about vacuum=None?
>>
>> vacuum='bulk' seems contradictory.
>>
>> ase-users-request at listserv.fysik.dtu.dk writes:
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>> > Today's Topics:
>> >
>> >    1. Re: ASE-3.13 release candidate (Jens J?rgen Mortensen)
>> >    2. Re: ASE-3.13 release candidate (Ask Hjorth Larsen)
>> >
>> >
>> > ----------------------------------------------------------------------
>> >
>> > 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
>> >>
>> >>
>> >> _______________________________________________
>> >> ase-users mailing list
>> >> ase-users at listserv.fysik.dtu.dk
>> >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>> >
>> >
>> >
>> > ------------------------------
>> >
>> > 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
>> >>
>> >>
>> >> _______________________________________________
>> >> ase-users mailing list
>> >> ase-users at listserv.fysik.dtu.dk
>> >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>> >
>> >
>> >
>> > ------------------------------
>> >
>> > _______________________________________________
>> > ase-users mailing list
>> > ase-users at listserv.fysik.dtu.dk
>> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>> >
>> > 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
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>


--
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

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