[ase-users] ase-users Digest, Vol 103, Issue 21
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Mon Jan 23 09:40:09 CET 2017
On 01/20/2017 11:55 PM, Ask Hjorth Larsen via ase-users wrote:
> 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.
That's an even better idea - IMHO.
Jens Jørgen
>
> (Apologies for top-posting)
>
> El 20 ene. 2017 9:32 p. m., "Tristan Maxson via ase-users"
> <ase-users at listserv.fysik.dtu.dk
> <mailto: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
> <mailto: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
> <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
> <mailto:ase-users at listserv.fysik.dtu.dk>> wrote:
> >
> >> What about vacuum=None?
> >>
> >> vacuum='bulk' seems contradictory.
> >>
> >> ase-users-request at listserv.fysik.dtu.dk
> <mailto:ase-users-request at listserv.fysik.dtu.dk> writes:
> >>
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> >> > than "Re: Contents of ase-users digest..."
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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
> <mailto:jensj at fysik.dtu.dk>>
> >> > To: "Peterson, Andrew" <andrew_peterson at brown.edu
> <mailto:andrew_peterson at brown.edu>>,
> >> > "ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>"
> <ase-users at listserv.fysik.dtu.dk
> <mailto: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
> <mailto: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 <tel:%28401%29%20863-2153>
> >> >> http://brown.edu/go/catalyst
> >> >>
> >> >>
> >> >> _______________________________________________
> >> >> ase-users mailing list
> >> >> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>
> >> >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> <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
> <mailto:asklarsen at gmail.com>>
> >> > To: Jens J?rgen Mortensen <jensj at fysik.dtu.dk
> <mailto:jensj at fysik.dtu.dk>>
> >> > Cc: "ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>"
> >> > <ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>>
> >> > Subject: Re: [ase-users] ASE-3.13 release candidate
> >> > Message-ID:
> >> > <CACu53wkXUKrzvULj37PVzAiX8qK0KgZOM3jU9+ObyRiO2gKYOQ at mail.
> >> gmail.com <http://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
> <mailto: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 <tel:%28401%29%20863-2153>
> >> >>> http://brown.edu/go/catalyst
> >> >>>
> >> >>>
> >> >>> _______________________________________________
> >> >>> ase-users mailing list
> >> >>> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>
> >> >>>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> <https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users>
> >> >>
> >> >>
> >> >> _______________________________________________
> >> >> ase-users mailing list
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> <https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users>
> >> >
> >> >
> >> >
> >> > ------------------------------
> >> >
> >> > _______________________________________________
> >> > ase-users mailing list
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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 <tel:412-268-7803>
> >> @johnkitchin
> >> http://kitchingroup.cheme.cmu.edu
> <http://kitchingroup.cheme.cmu.edu>
> >> _______________________________________________
> >> ase-users mailing list
> >> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> <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 <tel:412-268-7803>
> @johnkitchin
> http://kitchingroup.cheme.cmu.edu
> <http://kitchingroup.cheme.cmu.edu>
> _______________________________________________
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>
>
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