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

[Jens Jørgen Mortensen]

On 08-12-2011 08:01, Jens Jørgen Mortensen wrote:
> 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)

What I meant to write was (untested):

import os
def f():
     if os.path.isfile('stop'):
         calc.write('results.gpw')
         calc.scf.converged = True
calc.attach(f)

Jens Jørgen

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