[ase-users] xsf read error

[Gabriele Penazzi]

On 01/16/2013 12:02 PM, Jens Jørgen Mortensen wrote:
> 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.

Thank you

>
>> The fix works only if CONVVEC is always before PRIMVEC.
>
> Do you mean after?


You're perfectly right! I meant after, as in the linked file example.

Cheers
Gabriele


>
>> 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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