[gpaw-users] MPI-Scalapack library for Python
marc
marc.barbry at mailoo.org
Thu Sep 21 13:10:49 CEST 2017
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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