[ase-users] Visualizing problem

[Albert Bruix Fusté]

Dear Sepideh Araban,

I have copied and run your script (removing all gpaw imports) and it works fine, showin the three images every time.
I do not think this is a problem with ASE. There is probably a problem with the tkinter library. I would just try to do a fresh install of ase and its dependencies with the latest versions for all.

Best wishes,

Albert

Albert Bruix - Beatriu de Pinós Fellow
Institut de Química Teòrica i Computacional (IQTC-UB)
Departament de Química-Física. Universitat de Barcelona


Missatge de Sepide Araban via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> del dia dj., 22 d’abr. 2021 a les 2:40:
Dear ASE users,
I have a problem with visualizing I would appreciate if you solve it. When I using "view" it sometimes works and sometimes does not work. It sometimes shows one image less than what I used in my script. Here is the one script for example(I created it from a part of a bigger script and run it), I turned on the computer and run the script, it worked and showed 3 images. I closed the windows and  run the script for the second time, it showed nothing (no windows, no errors, no messages). It seems that I have to restart the computer every time in order for it to work. I run the script in serial mode.
Does 'view' work in parallel mode? And how can I solve the problem?

«««««««««
from ase import Atoms, io, o ptimize
from gpaw import GPAW, FermiDirac
from gpaw.cluster import Cluster
from gpaw.lrtddft import LrTDDFT
from ase.cluster.cubic import BodyCenteredCubic
from ase.visualize import view
import numpy as np
a0=.53#.053nm
n=20
d = n*a0 # starting distance
#Na particle
surfaces = [(1, 0, 0), (1, 1, 0), (1, 1, 1)]
layers = [1, 5, 5]
lc = 4.28#0.428nm
atoms1 = BodyCenteredCubic('Na', surfaces, layers, latticeconstant=lc)
view(atoms1)
positions1=atoms1.get_positions()
positions2=positions1
positions2[:,2]=positions2[:,2]+d
positions1=atoms1.get_positions()
d=Atoms('Na9',positions2)
dp=d.get_positions()
view(d)
positions3=np.vstack((positions1,positions2))
c=Atoms('Na18',positions3)
cp=c.get_positions()
view(c)
#s = Cluster(symbols='Na18',positions=cp)
#view(s)
««««««««

I don't know if the information is enough or  there are some other necessary professional Linux or python scripts. I hope that it would be enough. Please let me know if it's not.

Best regards
Sepideh Araban

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