ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

CHAPTER
EIGHT
FREQUENTLY ASKED QUESTIONS
8.1 ASE-GUI
See also the documantation for ag.
8.1.1 How do I export images from a trajectory to png or pov files?
With ag, you can choose File → Save, but this is not fun if you need to do it for many images. Here is how to do
it on the command line for a number of images:
ag images.traj@0 -o image0.pov
ag images.traj@1 -o image1.pov
ag images.traj@2 -o image2.pov
If you have many images, it will be easier to do it using the Python interpreter:
>>> from ase import *
>>> for n, image in enumerate(read(’images.traj@:3’)):
... write(’image%d.pov’ % n, image, run_povray=True, pause=False,
... rotation=’-90x,10z’)
Here, we also:
Try:
• run povray to generate png files
• disable pausing between the images
• set a rotation (choose View → Rotate ... in ag to select the best rotation angles)
>>> help(write)
to see all possibilities or read more here.
8.2 General
8.2.1 Citation: how should I cite ASE?
If you find ASE useful in your research please cite:
S. R. Bahn and K. W. Jacobsen
An object-oriented scripting interface to a legacy electronic structure code
Comput. Sci. Eng., Vol. 4, 56-66, 2002
BibTex (doc/ASE.bib):
179