[ase-users] New ase trajectory module doesn't attach vasp calculator to atoms

[Jens Jørgen Mortensen]

On 04/07/2015 08:14 PM, Prateek Mehta wrote:
> Hi Jens,
>
> I attached two python scripts - one to submit a simple vasp job and 
> one to create the trajectory. I also added two trajectory files, one 
> using the old trajectory and one with the new trajectory. If you use 
> ase-gui to visualize them, you will see plots for the old trajectory 
> but not for the new one, reflecting no calculator attached to the 
> atoms in the new trajectory.
>
> Dr. Kitchin made a change here 
> https://trac.fysik.dtu.dk/projects/ase/changeset/4212 for xdat2traj to 
> use the new trajectory, but its not obvious to me how that would 
> change if a calculator is present.

Does it work after this change?

Jens Jørgen

>
> Let me know if you need the actual vasp files also.
>
> Thanks,
>
> Prateek
>
>
>
>
> On Tue, Apr 7, 2015 at 9:03 AM, Jens Jørgen Mortensen 
> <jensj at fysik.dtu.dk <mailto:jensj at fysik.dtu.dk>> wrote:
>
>     On 04/01/2015 12:15 AM, Prateek Mehta wrote:
>
>         Hi,
>
>         I came across this issue trying to use ase-gui to view graphs
>         of the energy for trajectories written by the xdat2traj
>         function in the vasp calculator.
>
>         It does not look like the calculator gets attached to the
>         atoms in the trajectory. The calculator used to be attached
>         till svn revision 4193.
>
>
>     Can you show us an example and gives us the input files you use?
>
>     Jens Jørgen
>
>
>         Thanks,
>
>         Prateek
>
>
>
>
>
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>
>
>
>
> -- 
> Prateek Mehta
> Chemical Engineering PhD Student
> University of Notre Dame
> (412) 417-0152 <tel:%28412%29%20417-0152>