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  • CEA INAC
    BigDFT
    Container
    CEA INAC
    BigDFT

    BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set with the capability to use a linear scaling method.

  • LayerLabelCreated
    sha256:6e418de833cb857f2313c21be8040c140f6c6d49567fb583f81d0cb832942b7fRUN
    MPLBACKEND=Agg python -c "import matplotlib.pyplot"
    		04/12/2019 9:50 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    XDG_CACHE_HOME=/home/bigdft/.cache/
    		04/12/2019 9:50 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    OMPI_MCA_btl_vader_single_copy_mechanism=none OMPI_MCA_hwloc_base_binding_policy=none OMPI_MCA_rmaps_base_mapping_policy=core
    		04/12/2019 9:50 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    BIGDFT_ROOT=/usr/local/bigdft/bin CHESS_ROOT=/usr/local/bigdft/bin GI_TYPELIB_PATH=/usr/local/bigdft/lib/girepository-1.0: LD_LIBRARY_PATH=/usr/local/mpi/lib:/usr/local/mpi/lib64:/usr/local/bigdft/lib:/usr/local/intel/compilers_and_libraries/linux/lib/intel64_lin:/usr/local/intel/compilers_and_libraries/linux/mkl/lib/intel64_lin:/usr/local/fftw/lib:/usr/local/mpi/lib:/opt/intel/intelpython2/lib/:/opt/intel/intelpython2/lib/gobject-introspection/:/opt/intel/intelpython2/lib/libfabric: PATH=/usr/local/mpi/bin:/usr/local/bigdft/bin:/usr/local/mpi/bin:/opt/intel/intelpython2/bin/:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin PKG_CONFIG_PATH=/usr/local/bigdft/lib/pkgconfig:/usr/local/intel/compilers_and_libraries/linux/mkl/bin/pkgconfig: PYTHONPATH=/usr/local/bigdft/lib/python2.7/site-packages:
    		04/12/2019 9:50 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    CPATH=/usr/local/intel/compilers_and_libraries/linux/mkl/include: LD_LIBRARY_PATH=/usr/local/intel/compilers_and_libraries/linux/lib/intel64_lin:/usr/local/intel/compilers_and_libraries/linux/mkl/lib/intel64_lin:/usr/local/fftw/lib:/usr/local/mpi/lib:/opt/intel/intelpython2/lib/:/opt/intel/intelpython2/lib/gobject-introspection/:/opt/intel/intelpython2/lib/libfabric: LIBRARY_PATH=/usr/local/intel/compilers_and_libraries/linux/lib/intel64_lin:/usr/local/intel/compilers_and_libraries/linux/mkl/lib/intel64_lin:/opt/intel/intelpython2/lib/:/opt/intel/intelpython2/lib/gobject-introspection/:/opt/intel/intelpython2/lib/libfabric: NLSPATH=/usr/local/intel/compilers_and_libraries/linux/mkl/lib/intel64_lin/locale/%l_%t/%N PKG_CONFIG_PATH=/usr/local/intel/compilers_and_libraries/linux/mkl/bin/pkgconfig:
    		04/12/2019 9:50 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    MKLROOT=/usr/local/intel/compilers_and_libraries/linux/mkl
    		04/12/2019 9:50 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4USER
    bigdft
    		04/12/2019 9:50 AM UTC
    sha256:aa6dc1f097bfd9febaf51f9785939ba17185ed9da6ce0473d1a0bd3b1a75b850RUN
    useradd -ms /bin/bash bigdft
    		04/12/2019 9:50 AM UTC
    sha256:7eb1b92395105a8c72438f0f16e5135e4eef5033c2541ab7c6b286ec3193ed72RUN
    echo "/usr/local/bigdft/lib" > /etc/ld.so.conf.d/bigdft.conf &&
  echo "/usr/local/intel/mkl/lib/intel64" >> /etc/ld.so.conf.d/intel.conf &&
  echo '/usr/local/intel/compiler/lib/intel64' >> /etc/ld.so.conf.d/intel.conf &&
  ldconfig
    		04/12/2019 9:50 AM UTC
    sha256:5758e2109c81adda9794a80e47d7e9ac04f48412794ef020e92bb73f65b5878bRUN
    rm -rf $(find / | perl -ne 'print if /[^[:ascii:]]/')
    		04/12/2019 9:50 AM UTC