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  • Oakridge National Lab
    QMCPACK
    Container
    Oakridge National Lab
    QMCPACK

    QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D and periodic 3D solid-state systems.

  • LayerLabelCreated
    sha256:df66f66d82eeb900485fcf1fd4f2b7e59af5e09241d9582890f49349a68a3c0fCOPY
    dir:6a029a6f72c2e92f88463b1fa68f11be436a93002970c07988d0961634da3eb7 in /usr/src/
    		03/12/2022 12:41 AM UTC
    sha256:2577acd9210eb5f80aad808828bd368ef0cb01d5767911b92af1448a628f681aRUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3-h5py python3-matplotlib python3-numpy python3-pandas python3-scipy &&
  rm -rf /var/lib/apt/lists/*
    		03/12/2022 12:41 AM UTC
    sha256:4f0176b473dab48d3808850ae3c03f813a6c841c76399060ba5db8c6a182b44cRUN
    ln -s /usr/local/openblas /usr/local/lib
    		03/12/2022 12:40 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3 &&
  rm -rf /var/lib/apt/lists/*
    		03/12/2022 12:40 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/opt/hdf5/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/qmcpack/bin
    		03/12/2022 12:39 AM UTC
    sha256:fba6a23a4d981c8038b5c4ace9216a900e0b732c188ede93e1904c2f3394814bRUN
    pip3 --no-cache-dir install wheel pybind11 setuptools Cython
    		03/12/2022 12:39 AM UTC
    sha256:2cfddd7e2d528799c62cea893518e4101eac66e6752d8c7231a65932c7706411RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3-pip python3-setuptools python3-wheel &&
  rm -rf /var/lib/apt/lists/*
    		03/12/2022 12:39 AM UTC
    sha256:23f7c3344ae98decc9f0afec1d36f4b07cbbf3716d0723f64e594b3657615780RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends liblapack3 libxml2 python3-pip &&
  rm -rf /var/lib/apt/lists/*
    		03/12/2022 12:39 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "--build_base_dir=/usr/local/qmcpack" "-build_default=gpu_native"]
    		03/12/2022 12:38 AM UTC
    sha256:e27455b38e3d1b590b8cd00b9fe51d3a03f50690895eb8348bfb1c6b8d6dc046COPY
    file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
    		03/12/2022 12:38 AM UTC

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