[ase-users] Python 2+3 compatible ase-gui
Adam Jackson
a.j.jackson at physics.org
Wed Jan 11 15:45:20 CET 2017
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.
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
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Today's Topics:
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)
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Message: 1
Date: Wed, 11 Jan 2017 12:05:59 +0100
From: Michael Walter <Michael.Walter at fmf.uni-freiburg.de>
To: Jens J?rgen Mortensen <jensj at fysik.dtu.dk>
Cc: ase-users <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>
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>:
> 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
> 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
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>
To: "ase-users at listserv.fysik.dtu.dk"
<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>
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>
To: Ga?l Donval <G.Donval at bath.ac.uk>
Cc: "ase-users at listserv.fysik.dtu.dk"
<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>
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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> 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
> 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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