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MPI VAMPyR #83

Draft

robertodr wants to merge 3 commits into MRChemSoft:master from robertodr:mpi-vampyr

Contributor

robertodr commented Aug 17, 2022 •

edited

Compile VAMPyR with MPI enabled. The CMake flag is -DVAMPYR_WITH_MPI=ON
Allow to pass MPI communicator from Python to C++ I have used the technique shown here with pybind11 type casters.
Bind MPI functions in MRCPP
Add a test of MPI communication of trees
Expand CI to test with and without MPI enabled

robertodr added 3 commits

August 11, 2022 17:40


          Format flake.nix

60bf0ab


          Add mpi4py as dependency

67ad003


          Try with MPI

c5945d1

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