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PyE-C - Environ Python wrapping tools

`PyE-C` turns Environ into a Python engine for integration with other multiscale methods

Installation

  • Compile Environ (see compilation instructions in Environ's README file)
  • Set the path to the Environ directory (if not PyE-C/Environ) with
    export envdir=absolute-path-to-Environ
    
  • Install PyE-C with
    pip install .
    

FAQ

  • Some Intel MPI/MKL errors occur. What do I do?
    • Try
      export LD_PRELOAD=/opt/intel/mkl/lib/intel64/libmkl_rt.so
      
    • exact path may vary