[ase-users] ase-users Digest, Vol 103, Issue 21
Ask Hjorth Larsen
asklarsen at gmail.com
Fri Jan 20 23:55:04 CET 2017
But None is always the default whenever the default is not given by some
well-defined fixed value.
In this case the vacuum keyword must also behave exactly like atoms.center,
else things are strangely inconsistent.
What we can do, though, is to introduce another keyword like bulk=True
which conflicts with the vacuum keyword. This would also make it more
obvious that pbc is affected.
(Apologies for top-posting)
El 20 ene. 2017 9:32 p. m., "Tristan Maxson via ase-users" <
ase-users at listserv.fysik.dtu.dk> escribió:
> It seems to me that when vacuum is set to None the Z vector is currently
> set to [0, 0, 0]. This seems like the wrong purpose as no vacuum is not
> the same thing as an undefined cell vector. I would propose changing the
> behavior back to None being bulk and adding an additional keyword for this
> purpose, since the keyword doesn't match the behavior currently. We should
> avoid overusing the same keyword for many functions.
>
> Maybe add a surface_vector keyword that defaults to None, but when set
> allows the Z vector to be overridden. It could be set to False to set (0,
> 0, 0) and also be used directly if needed. Optionally, it could just be
> True or False and default to True.
>
> Thank you,
> Tristan Maxson
>
> On Fri, Jan 20, 2017 at 2:37 PM, John Kitchin via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
>> 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
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>
>
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