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mrh

GPL research code of Matthew R. Hermes

INSTALLATION:

  • cd /path/to/mrh/lib
  • mkdir build ; cd build
  • cmake ..
  • make
  • Add /path/to/mrh to Python's search path somehow. Examples:
    • "sys.path.append ('/path/to')" in Python script files
    • "export PYTHONPATH=/path/to:$PYTHONPATH" in the shell
    • "ln -s /path/to/mrh /path/to/python/site-packages/mrh" in the shell

Notes

  • If you are using Intel MKL as the BLAS library, you may need to enable the corresponding cmake option: cmake -DBLA_VENDOR=Intel10_64lp_seq ..

DEPENDENCIES:

  • PySCF (most recently checked commit: 01dd1d2)
  • Python 3

ACKNOWLEDGMENTS:

  • This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under award DE-FG02-17ER16362.