[ase-users] Python 2+3 compatible ase-gui

[Alexander Held]

Thank you very much for the nice work.

A quick test gave me these issues (with both py2.7 and py3.5):

1) When selecting many atoms, the chemical formula shown in the bottom sometimes contains garbage like "C12\u2088" instead of "C128"  (the "12" and "128" are subscript)
2) The matplotlib energy plot pops up as a window with a title, but the canvas just contains garbage from the video buffer (e.g. content of other windows). I use matplotlib, numpy, python from Anaconda on 64bit linux.
3) Selecting "Edit->Modify" without selecting any atoms, I get this traceback (example for py27 case, similar for py35):

Exception in Tkinter callback
Traceback (most recent call last):
  File "/j1c/held/opt/Anaconda2-4.1.1-Linux-x86_64/lib/python2.7/lib-tk/Tkinter.py", line 1537, in __call__
    return self.func(*args)
  File "/j1c/held/opt/ase-master/ase/gui/ui.py", line 399, in callback2
    callback(key)
  File "/j1c/held/opt/ase-master/ase/gui/gui.py", line 269, in modify_atoms
    ModifyAtoms(self)
  File "/j1c/held/opt/ase-master/ase/gui/modify.py", line 15, in __init__
    ui.oops(_('No atoms selected!'))
AttributeError: 'module' object has no attribute 'oops'

4) The "Edit->Modify" dialog has no OK or CANCEL buttons. It took me quite some time to figure out that I have to hit "return" to change e.g. the element. Just closing the dialog does not modify anything.

For me, issue 2) is the most serious, since I use ase-gui a lot to make the matplotlib plots. Unfortunately, there is no error message. I can only tell that the plots work fine with the old ase-gui version and the same matplotlib.

Kind regards
Alexander Held

> -----Ursprüngliche Nachricht-----
> Von: ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-
> bounces at listserv.fysik.dtu.dk] Im Auftrag von Jens Jørgen Mortensen via
> ase-users
> Gesendet: Mittwoch, 11. Januar 2017 11:36
> An: ase-users
> Betreff: [ase-users] Python 2+3 compatible ase-gui
> 
> 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 Jørgen
> 
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