[ase-users] viewing structure in jupyter notebook and vasp calculator

Łukasz Mentel lmmentel at gmail.com
Fri Dec 16 12:47:59 CET 2016


For interactive visualizations you could try one of:

- imolecule: http://futurefullers.com/imolecule/
- chemview: http://chemview.readthedocs.io/en/latest/

There are examples on how to embed those in the jupyter notebook, but 
there is no direct interface to ASE so you would have to convert the 
POSCAR into one of the more popular formats like cif or xyz and feed it 
to the viewer.


On 16.12.2016 12:38, Adam Jackson via ase-users wrote:
>     Hi everyone,
>     I need help regarding some issues. I thought it would be best to
>     put them
>     in one email rather than sending a bunch.
>     1. For ase related coding I use jupyter notebook a lot. For that I
>     would
>     like to view my structures in the browser. Is there any interactive
>     plotting library that works well with ase? I don't need anything
>     fancy,
>     just need to make sure that my structure is looking right
>     I tried a few but they need a lot modification. Also the ase view
>     gives me
>     the following error:
>     FileNotFoundError: [WinError 2] The system cannot find the file
>     specified
>     I am using conda3 in windows 10.
> Hi Protik,
> the method I usually use is to generate a PNG file with something like
>     import ase.io
>     atoms = ase.io.read('POSCAR')
>     atoms.write('poscar.png', show_unit_cell=True, radii=0.5)
> and then follow that code cell with a Markdown cell displaying the 
> generated file
>     ![](poscar.png)
> The only catch I find with this approach is that the image will not 
> automatically refresh when the file is changed;
> to update the image I need to save the Jupyter notebook and refresh 
> the browser window.
> I would not be surprised if a more elegant approach exists, but this 
> works for me!
> (A similar approach is useful for org-babel documents in Emacs.)
> All the best,
> Adam
> Dr Adam J. Jackson
> Post-doctoral research associate
> Dept of Chemistry
> University College London
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20161216/13ff107b/attachment.html>

More information about the ase-users mailing list