[Q-e-developers] Error parsing output from pwscf

[David C. Lonie]

Hi all,

I'm the maintainer for the PWSCF reader for OpenBabel, and I've run
across a problem in certain pwscf outputs.

When parsing the crystal axes block, it is possible for the values to
run into each other, e.g.

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( 12.349300  0.000000  0.000000 )
               a(2) = ( -1.547240  3.258450  0.000000 )
               a(3) = (-10.238900-20.488400 16.770400 )

The a(3) vector's first two elements are read as a single token during
parsing. Of course, this is fine for human-readability, but makes
parsing much more difficult. Are there any objections to changing this
in future releases?

Please CC me on any responses, as I am not subscribed to this list.

Thanks,

Dave