New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

MPI VAMPyR #83

Draft

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

Contributor

robertodr commented Aug 17, 2022 •

edited

Loading

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

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet