[ase-users] xsf read error

[Jens Jørgen Mortensen]

Den 22-07-2012 13:57, Gabriele Penazzi skrev:
> Hi all,
>
> I'm trying to import some xsf files in ASE and it looks like it 
> doesn't like when CONVVEC is specified in the file (see 
> http://www.xcrysden.org/doc/XSF.html).
> This I fixed easily with a patch in the xsf.py module, but I'm not 
> sure whether CONVVEC is really supposed to be always before PRIMVEC in 
> the xsf format or not (it's not specified).

I have applied your patch.

> The fix works only if CONVVEC is always before PRIMVEC.

Do you mean after?

> I'm not a xcrysden user and I've a very few xsf structures, so please 
> try the patch with some other structures, then I hope it can be maybe 
> added to the trunk.
>
> Also, the default "read_data = True" in read_xsf() will prevent the 
> visualizer to open directly xsf file from shell when the file don't 
> contain additional volumetric data, which is not mandatory in the XSF 
> format. Practically in that case:
>
> $ ag my_structure.xsf
>
> will not work.
> I guess it could be convenient to change it to "read_data = False", 
> but I don't know if it can have unwanted effects somewhere else.

I changed the default to False.  Thanks for finding these bugs.

Jens Jørgen

> I attach the patch for the CONVVEC issue.
>
> Cheers,
> Gabriele

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