MPQC provides (optionally-built) bindings to Python which expose part of MPQC's C++ functionality. This tutorial discusses how to build and use the Python bindings.

Building PyMPQC

To build the bindings set the MPQC_PYTHON CMake cache variable by providing -DMPQC_PYTHON=ON to CMake as a command-line argument. Note that BUILD_SHARED_LIBS CMake variable must be also set to ON.

Using PyMPQC

work in progress ... for now, see this test example . To execute this script with X MPI ranks do mpirun -n X python -m pytest test_mpqc.py.