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

[Jens Jørgen Mortensen]

On 04/08/2015 01:52 PM, Prateek Mehta wrote:
> On Apr 8, 2015 2:40 AM, "Jens Jørgen Mortensen" <jensj at fysik.dtu.dk 
> <mailto:jensj at fysik.dtu.dk>> wrote:
>
>     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?
>
> No, that change creates the trajectory file, but the calculator is not 
> added to atoms in the trajectory. The trajectories I attached in the 
> last email were from the latest version (as of yesterday) in trunk and 
> from svn revision 4193.

John: Could you take a look at this? And ask for help if you need it.

Jens Jørgen

>     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>
>         <mailto: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> <tel:%28412%29%20417-0152>
>
>