[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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