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

[Ask Hjorth Larsen]

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

>
>
>
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