[gpaw-users] calc.write error, bug?

[Ask Hjorth Larsen]

El vie., 19 jul. 2019 1:32, Dr M C Nelson <drmcnelson at gmail.com> escribió:

> I found a solution, perhaps.
>
> The sequence  calc = GPAW,  atoms.set_calculator(calc),  calc.write(
> filespec ),  fails.
>
> But,  after invoking  atoms.get_potential_energy(),  the call to
> calc.write(filespec),  succeeds.
>
> So, I might conjecture that there is a link from calc to atoms, that is
> set up by atoms.get_potential_energy(),  but not by atoms.set_calculator()
>
> As a novice user, that seems surprising.
>

Correct on all counts.

Best regards
Ask



>
>
> On 7/18/19 6:09 PM, Ask Hjorth Larsen wrote:
> > Dear Nelson,
> >
> > Am Do., 18. Juli 2019 um 22:53 Uhr schrieb Dr M C Nelson via
> > gpaw-users <gpaw-users at listserv.fysik.dtu.dk>:
> >> The following code excerpt
> >>
> >> calc = GPAW()
> >>
> >> atoms.set_calculator( calc )
> >>
> >> ....
> >>
> >> calc.write(  filespec.gpw, 'all' )
> >>
> >>
> >> produces the following error:
> >>
> >> Traceback (most recent call last):
> >>    File "./ReadCIF.py", line 693, in <module>
> >>      calc.write( args.savegpaw, 'all' )
> >>    File "/usr/lib64/python3.7/site-packages/gpaw/calculator.py", line
> 162, in write
> >>      self._write(writer, mode)
> >>    File "/usr/lib64/python3.7/site-packages/gpaw/calculator.py", line
> 171, in _write
> >>      write_atoms(writer.child('atoms'), self.atoms)
> >>    File "/usr/lib/python3.7/site-packages/ase/io/trajectory.py", line
> 326, in write_atoms
> >>      b.write(pbc=atoms.pbc.tolist(),
> >> AttributeError: 'NoneType' object has no attribute 'pbc'
> > Please provide the full script.
> >
> > Best regards
> > Ask
> >
> >>
> >>
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
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