[gpaw-users] LrTDDFT exercise failing

[Jens Jørgen Mortensen]

On 11/21/2016 02:45 PM, Oliver Stauffert wrote:
> Hi,
>
> the error comes when there is no calculator attached to the
>
> LrTDDFT. I Changed that line in the last merge from
>     if mpi.world.rank == 0:
> as I needed writing rights from other ranks than the global
> root.
>
> The solution would look like
>
>          try:
>              if self.calculator.wfs.world.rank == 0:
>                  writer = True
>          except:
>              if mpi.world.rank == 0:
>                  writer = True
>          if writer:
>
> and
>           try:
>              if self.paw.wfs.world.rank == 0:
>                  writer = True
>          except:
>              if mpi.world.rank == 0:
>                  writer = True
>          if writer:
>
> im omega_matrix.py
>
> I can put in a merge request for that later.

That would be great.  But no catch-all except statements.  Use "if 
self.calculator is not None:" or similar.

Jens Jørgen

>
> Oliver Stauffert
>
>
> On Mon, 21 Nov 2016 12:20:41 +0100
>   Jens Jørgen Mortensen via
> gpaw-users	<gpaw-users at listserv.fysik.dtu.dk> wrote:
>> Hi!
>>
>> I need some help fixing the "Calculation of optical
>> spectra with TDDFT" exercise:
>>
>>
> https://wiki.fysik.dtu.dk/gpaw/exercises/lrtddft/lrtddft.html
>> After executing the Na2TDDFT.py script, the part2.py
>> script fails with:
>>
>> [jensj at jordan lrtddft (master)]$ python part2.py
>> Traceback (most recent call last):
>>     File "part2.py", line 4, in <module>
>>       lr.write('excitations_Na2.gz')
>>     File "/home/jensj/gpaw/gpaw/lrtddft/__init__.py", line
>> 329, in write
>>       if self.calculator.wfs.world.rank == 0:
>> AttributeError: 'NoneType' object has no attribute 'wfs'
>>
>>
>> Jens Jørgen
>>
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users