[ase-users] Python 2+3 compatible ase-gui
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Thu Jan 12 10:01:03 CET 2017
On 01/11/2017 03:45 PM, Adam Jackson via ase-users wrote:
> Hi,
>
> I would also like to declare my use of the colouring features;
> colouring atoms by force is quite handy when examining the
> progress of a difficult structure optimisation.
That should still work.
Jens Jørgen
>
> This is a very exciting development and I appreciate that it is
> more of a "re-write" than an update.
>
> I also note that at the moment I get much better frame rates
> (smoother animation) with Python 2 than with Python 3. Is
> anyone else experiencing this?
>
> All the best,
> Adam
>
> Dr Adam J. Jackson
> Post-doctoral research associate
> Dept of Chemistry
> University College London
>
> ---- On Wed, 11 Jan 2017 14:11:46 +0000
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> Today's Topics:
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> 1. Re: Python 2+3 compatible ase-gui (Michael Walter)
> 2. Re: Python 2+3 compatible ase-gui (Ga?l Donval)
> 3. Re: Python 2+3 compatible ase-gui (Peterson, Andrew)
>
>
> ----------------------------------------------------------------------
>
>
> Message: 1
> Date: Wed, 11 Jan 2017 12:05:59 +0100
> From: Michael Walter <Michael.Walter at fmf.uni-freiburg.de
> <mailto:Michael.Walter at fmf.uni-freiburg.de>>
> To: Jens J?rgen Mortensen <jensj at fysik.dtu.dk
> <mailto:jensj at fysik.dtu.dk>>
> Cc: ase-users <ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>>
> Subject: Re: [ase-users] Python 2+3 compatible ase-gui
> Message-ID:
> <CA+Xf-=7CQT2mbktaTdRu8qNy7dNpSJgngzcWNhRh2S8WVF29Tw at mail.gmail.com
> <mailto:8qNy7dNpSJgngzcWNhRh2S8WVF29Tw at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Jens Jorgen,
>
> first of all thanks for your effort and the huge amount of work (I
> imagine)
> for porting.
>
> It's easy to complain of course, and I apologize that I have to do
> it.
> Nevertheless, as you asked for it:
>
> Major points:
>
> 1. I, personally, extensively use the coloring possibility and
> this is
> mainly gone now.
> 2. The setup possibilities of bulk, surface and graphene were very
> useful
> also.
>
> Minor points:
>
> 1. In my taste, the structures look more ugly now than before. The
> black
> lines around the atom-balls are too thin and the bonds too thick.
> 2. The forces are not arrows anymore, but sticks.
>
> I do not think that this should be part of a new release yet. We
> should
> rather keep old version until we have ported everything from there.
>
> How about keeping both and let the new version evolve ?
>
> Best,
> Michael
>
> 2017-01-11 11:36 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>>:
>
> > Hi!
> >
> > I have finally managed to port ase-gui to Python 3. I'd like some
> > feedback before we make an ase-3.13 release.
> >
> > It's a slightly trimmed down version of ase-gui with some
> > features/functionality removed. So, if you feel something
> important is
> > missing, then please let me know.
> >
> > Install the development version and then give it a try. Please
> try with
> > both Python 2 and 3. You can do that like this:
> >
> > $ python2 -m ase.gui ...
> > $ python3 -m ase.gui ...
> >
> > Make sure that you are actually testing the new GUI: Click Help
> -> About,
> > and you should see "ASE-GUI (work in progress)".
> >
> > You can clone the code or download a development-snapshot as
> described
> > here:
> >
> > https://wiki.fysik.dtu.dk/ase/install.html#installation-from-source
> >
> > or get it from PyPI:
> >
> > $ pip install ase==3.13.0b1 --user
> > $ pip3 install ase==3.13.0b1 --user
> >
> > Please report any bugs you find.
> >
> > Jens J?rgen
> >
> > _______________________________________________
> > 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
>
>
>
>
> --
> ------------------------------------------
> PD Dr Michael Walter
> Addresses:
> - Fraunhofer IWM, W?hlerstrasse 11, D-79108 Freiburg i. Br., Germany
> Tel.: +49 761 5142 296
> - FIT Freiburg Centre for Interactive Materials and Bioinspired
> Technologies, Georges-Ko?hler-Allee 105, 79110 Freiburg, Germany
> Tel: +49 761 203 95072
> email: Michael.Walter at fmf.uni-freiburg.de
> <mailto:Michael.Walter at fmf.uni-freiburg.de>
> www:
> http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
>
> publications:
> http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
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> ------------------------------
>
> Message: 2
> Date: Wed, 11 Jan 2017 11:09:11 +0000
> From: Ga?l Donval <G.Donval at bath.ac.uk <mailto:G.Donval at bath.ac.uk>>
> To: "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] Python 2+3 compatible ase-gui
> Message-ID: <1484132951.20233.1.camel at bath.ac.uk
> <mailto:1484132951.20233.1.camel at bath.ac.uk>>
> Content-Type: text/plain; charset="utf-8"
>
> > Hi!
> >
> > I have finally managed to port ase-gui to Python 3.??I'd like some?
> > feedback before we make an ase-3.13 release.
> >
>
> That's a wonderful work!
>
> TK seems even uglier than what it used to be, and I am gonna miss the
> built-in GVFS-SFTP support, but the GUI works very well! Thanks
> again!
> \O/
>
> Regarding bugs, I guess it would be better to report them on
> Gitlab but
> it is not clear whether things like:
>
> * Play/Stop button not working (movie mode)
> * Graphing not working
> * External viewer not working
> * ...
>
> would actually be considered bugs or simply WIP.
>
> Cheers,
> Ga?l
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> ------------------------------
>
> Message: 3
> Date: Wed, 11 Jan 2017 09:10:22 -0500
> From: "Peterson, Andrew" <andrew_peterson at brown.edu
> <mailto:andrew_peterson at brown.edu>>
> To: Ga?l Donval <G.Donval at bath.ac.uk <mailto:G.Donval at bath.ac.uk>>
> 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] Python 2+3 compatible ase-gui
> Message-ID:
> <CAL76Z6juWcHrgY0rg79CU2arftdrLPeaJLKaW2SOAeafVWuD+g at mail.gmail.com
> <mailto:U2arftdrLPeaJLKaW2SOAeafVWuD+g at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> This will be great to have ase-gui be more compatible.
>
> A drawback I noticed immediately is the look: at least in ubuntu, the
> current version was themed just like any other ubuntu application
> and feels
> "right". The proposed version doesn't use the system theme and
> looks like
> antiquated software. I've attached screenshots. Also, I recall
> that this
> was discussed on the list when TKinter was proposed as solution for
> compatibility with Anaconda.
>
> (I hate to complain about aesthetics, but I think it matters.
> Particularly
> as new users try ASE, if they see something that looks archaic
> they might
> reasonably conclude that our package is not very sophisticated...)
>
> Andy
>
> On Wed, Jan 11, 2017 at 6:09 AM, Ga?l Donval via ase-users <
> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>> wrote:
>
> > > Hi!
> > >
> > > I have finally managed to port ase-gui to Python 3. I'd like some
> > > feedback before we make an ase-3.13 release.
> > >
> >
> > That's a wonderful work!
> >
> > TK seems even uglier than what it used to be, and I am gonna
> miss the
> > built-in GVFS-SFTP support, but the GUI works very well! Thanks
> again!
> > \O/
> >
> > Regarding bugs, I guess it would be better to report them on
> Gitlab but
> > it is not clear whether things like:
> >
> > * Play/Stop button not working (movie mode)
> > * Graphing not working
> > * External viewer not working
> > * ...
> >
> > would actually be considered bugs or simply WIP.
> >
> > Cheers,
> > Ga?l
> > _______________________________________________
> > 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
> >
>
>
>
> --
> 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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