[SciPy-Dev] [gpaw-users] wrapper for Scalapack

[Ralf Gommers]

On Fri, Oct 6, 2017 at 7:05 AM, <josef.pktd at gmail.com> wrote:

>
>
> On Thu, Oct 5, 2017 at 1:54 PM, Ralf Gommers <ralf.gommers at gmail.com>
> wrote:
>
>>
>>
>> On Thu, Oct 5, 2017 at 4:17 AM, marc <marc.barbry at mailoo.org> wrote:
>>
>>> I guess this problem of dependency could be avoid with a custom
>>> installation.
>>> MPI code could be compile only if specify, in a similar fashion than the
>>> mkl library for Blas/Lapack wrappers.
>>
>>
>> There's a major difference there: MKL is optional, but BLAS/LAPACK is
>> not. We require a BLAS/LAPACK install, the implementations can be switched
>> out.
>>
>> For ScaLAPACK it seems pretty clear we can't require it to be installed.
>> Moreover, distributed computing is out of scope for SciPy. So developing
>> your ScaLAPACK wrappers (which do seem very useful indeed) as a separate
>> package looks like the better way to go.
>>
>
>
> But does distributed computing stay out of scope for SciPy after 1.0?
> As a long term plan towards 2.0?
>

Such changes are worth discussing once in a while, usually sharpens the
focus:)

My first thoughts:
- traditional stuff like MPI, BLACS, ScaLAPACK will likely always remain
out of scope
- we can consider new dependencies, but only if they do not make it harder
to install SciPy
- a few more likely changes would be to start allowing/supporting pandas
data frames as inputs, broader use of simple (optional) parallelization
with joblib or threading, and using dask under the hood.

Ralf



> (Not that MPI based solutions will help much on Windows, AFAICS.)
>
> Josef
>
>
>>
>> Cheers,
>> Ralf
>>
>>
>>>
>>> On 10/04/2017 04:59 PM, Joshua Wilson via gpaw-users wrote:
>>>
>>>> Just off the cuff I'd guess that the BLACS dependency would make it
>>>> very difficult to support Scalapack in SciPy proper.
>>>>
>>>> On Wed, Oct 4, 2017 at 8:45 AM, marc <marc.barbry at mailoo.org> wrote:
>>>>
>>>>> Dear Scipy developers,
>>>>>
>>>>> We are actually writing a python wrapper for Scalapack that seems to be
>>>>> cruelly missing for computational science with Python.
>>>>> Since Scipy has already wrappers for Blas and Lapack library we are
>>>>> hoping
>>>>> that you could be interested as well in a Scalapack wrapper.
>>>>> In this aim, we used f2py to wrap the routine as it is done in the
>>>>> Blas/Lapack wrapper of Scipy.
>>>>>
>>>>> The actual code can be found in the following repository,
>>>>> https://gitlab.com/mbarbry/python-scalapack
>>>>>
>>>>> Since the project just started, only few routines are implemented, but
>>>>> we
>>>>> manage to write a working test with sygv routine.
>>>>> We would like to know if the Scipy community would be interested to
>>>>> merge
>>>>> this wrapper in the Scipy code in the future?
>>>>>
>>>>> We believe that Scalapack is an important part of the Scientific tools
>>>>> for
>>>>> linear algebra, and that Scipy would only benefit of such wrapper as
>>>>> well
>>>>> than the Scientific community.
>>>>> Contributions to the code are obviously more than welcome.
>>>>>
>>>>> Best regards,
>>>>> Marc Barbry
>>>>> _______________________________________________
>>>>> SciPy-Dev mailing list
>>>>> SciPy-Dev at python.org
>>>>> https://mail.python.org/mailman/listinfo/scipy-dev
>>>>>
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>>>
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>>
>>
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>
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