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

[Peterson, Andrew]

`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
>



-- 
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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