[gpaw-users] MPI-Scalapack library for Python

[marc]

Hi Mikael,

nice to see that you are interested in writing a Scalapack wrapper. I 
think it is really missing in python.
I found one, name scalapy <https://github.com/jrs65/scalapy>. But it is 
not maintained anymore and the installation failed. We could try to 
write something similar using the code from GPAW.

Best regards,
Marc

On 09/21/2017 01:42 PM, Kuisma, Mikael wrote:
> Hi!
>
> I added some Scalapack/blacs routines while implementing the LCAO-TDDFT for GPAW and it was somewhat cumbersome. Also, the API we have in GPAW is somewhat tedious to use at the moment: we have a lot of code to handle ScaLAPACK and LAPACK calls as different cases. So I would vote for writing a general Python-Scalapack library (instead that you take code from GPAW to your Python/C code).  We could make this library transparent, so it would work also without ScaLAPACK performing serial linear algebra..
>
> ScaPACK does not parallize as well as I would like it to parallelize.  With a library wrapper, one could also try other libraries (for eigensolvers, there are at least more parallel solvers than ScaLAPACK).
>
> One more remark regarding GPAW: I always resist adding external libraries to GPAW, so if one does a python with c-bindings library, I think it would make sense to embed that Python and C-code directly to GPAW repository. The end users do not like install new dependencies every time the version number increases by 0.1. (I wish that we should also provide basic working installation of libxc and libvdwxc as well in our repository, with option to link to external libraries).
>
> I do not know about licencing issues that well, but as far as I think, it should be ok to take code from GPAW (GPL), if your code is also GPL and make your code available.
>
> BR,
> Mikael Kuisma
>
> Academy of Finland Post Doc
>
> Nanoscience Center
> Department of Chemistry
> University of Jyväskylä
> P.O. Box 35
> FIN-40014 University of Jyväskylä
> Finland
>
> E-mail: mikael.j.kuisma (at) jyu.fi
> Phone: +358 40 077 4114
>
> https://scholar.google.se/citations?user=w0eP9esAAAAJ
>
> Visiting address: NSC, 3rd floor, YN320
>
> ________________________________________
> Lähettäjä: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] k&#228;ytt&#228;j&#228;n marc via gpaw-users [gpaw-users at listserv.fysik.dtu.dk] puolesta
> Lähetetty: 21. syyskuuta 2017 14:10
> Vastaanottaja: gpaw-users at listserv.fysik.dtu.dk
> Kopio: Peter Koval
> Aihe: [gpaw-users] MPI-Scalapack library for Python
>
> Dear Gpaw developers,
>
> We are actually developing a python code to perform efficient TDDFT
> calculation with LCAO. Our program can read DFT data from different code
> such as Siesta, OpenMX, Pyscf and GPAW (with some limitations for the
> moment).
> We would like to parallelize our code using MPI and Scalapack but we
> could not find any library in python that wrap both MPI and Scalapack.
> Looking to the GPAW code, we have seen that you wrote your own wrapper
> for MPI-Saclapack. My question is the following, would it be difficult
> to modify your MPI wrapper to use it in our code? Is it feasible from a
> license point of view?
> Do you think it could be feasible to write a general python wrapper for
> MPI and Scalapack in an other library using your implementation?
>
> Best regards,
> Marc Barbry
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