[ase-users] Calculator interface proposal

[Bálint Aradi]

Dear Jens Jørgen,

> I think the proposal is almost there now.  There is also an
> implementation of the base-classes that has been tested on the EMT, 
> NWChem, Abinit and GPAW calculators.
> 

Is there any way in the proposed scheme, to write the input for a given
calculator *without* actually doing the calculation? I could think of a
scenario where this could be useful:

* Inputs are generated via ASE on the local machine.

* Prepared inputs are copied to a remote machine and/or submitted to a
queue system using an external script.

* Once the calculation is done (and result files are present), one  uses
the ASE framework to process/evaluate them again.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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