[gpaw-users] How to send stop signal to GPAW

[Jens Jørgen Mortensen]

On 07-12-2011 11:30, Zeljko Sljivancanin wrote:
> Dear gpaw-users,
>
> in Dacapo code was possible to send a stop signal ( echo '0'>  stop) to stop
> the code after all relevant information are written in two output files.
>
> Could you  please tell me if something similar is possible with GPAW?

No, there is no such thing.  You might be able to use the attach method 
of the calculator object to attach an observer function that does 
something like that:

   https://wiki.fysik.dtu.dk/gpaw/devel/paw.html#gpaw.paw.PAW.attach

def f():
     calc.write('results.gpw')
     calc.scf.converged = True
calc.attach(f)

Jens Jørgen

> Best regards,
> Zeljko Sljivancanin
>
> Vinca Institute of Nucl. Sciences
> P.O.Box 522
> 11001 Belgrade
> Serbia
>
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