[gpaw-users] LrTDDFT exercise failing

[Oliver Stauffert]

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.

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
> 
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