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Dave Turner
Jun 26, 2018, 5:30:43 PM6/26/18
to Quantum-Dynamics-Hub
Our Chemists at Kansas State University have been using Pyxaid a great deal, but many of their jobs were taking several weeks to complete so I've converted Pyxaid to run on MPI at the Python level using mpi4py. Clone the pyxaid-code-mpi branch if you want to give it a try. There's a README.mpi4py file that describes how the MPI stuff works, and small and large test cases (you'll need to supply the Hamiltonian data).
Dave Turner
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