[gpaw-users] MPI-Scalapack library for Python

[Ask Hjorth Larsen]

It is worth noting that scipy calls a lot of BLAS functions, but I
don't know how it works (maybe they actually have a complete
interface?).

2017-09-21 16:16 GMT+02:00 Peter Koval via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
> Yes, I agree. Ultimately the lib or similar should be a pary of scipy.
>
> El 21 sept. 2017 2:50 PM, "marc" <marc.barbry at mailoo.org> escribió:
>>
>> 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. 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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>>
>>
>
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