[Pkg-scicomp-devel] Proposition of upgrade for Abinit

[Damien Caliste]

Hello,

Le 04/03/2009, Ondrej Certik <ondrej at certik.cz> a écrit :
> The patch looks ok to me, please commit. Before an upload, we should
> review, that all the pdf files have sources now.
I reread the patch again after sending it to the mailing list, and I
notice that I remove the line that remove the lapack tar from the
source. I put it back. The same for Figure.eps and Figure.png, we still
don't have the original file to modify it in the sources, so I rollback
and put the lines in the rules file that remove them.

> Thanks for the work you did! If other don't have any comments, I can
> upload the new version this weekend.
Ok, thanks. For future of this package, I would like to:
- add --enable-bindings to the configure. Currently this builds a
libabinit.a file that contains the parser and C and Python bindings for
it. It works well with gfortran. I'll put this in a new binary package
libabinit. What do you think ? Later this configure option will be used
also to add the symmetry routines with C and Python bindings. That
could be of great interest for other solid physic softwares.
- enable the parallel build using open-mpi. It will create an
additional executable called abinip that can be used with open-mpi-run.
This would be usefull also on the current computers since having
several cores.
- enable the plugins, like BigDFT and ETSF_IO. The first is used to
better treating molecules with a wavelet basis set instead of the common
plane wave basis set of Abinit. The second is used to generate output
files using a standardised NetCDF format. The first is GPL and the
second is LGPL. They are compiled by default in Abinit 5.7. For
Debian, this would require to create new Debian packages for these two
libraries. What do you think ?

Regards,

Damien.
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