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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:f659a98ac41994e9fb0f6692cef04fb22e04b07746751224d055831da487d3d3COPY
    dir:db2045ef33b69eab5d3aa468c8953e2a9af06bfd47c63a11745d85a4a6445e86 in /usr/src/
    		02/17/2022 3:56 AM UTC
    sha256:697bc8aaf733889a51ebb5af6485174532b54cd2ede9c9dbefe15e72c9ece05aRUN
    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/*
    		02/17/2022 3:56 AM UTC
    sha256:c07d743677550e1009fecd8c0cb8d5070ea3e59fcd53e8615d39f6c1c4fdc000RUN
    ln -s /usr/local/openblas /usr/local/lib
    		02/17/2022 3:55 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/*
    		02/17/2022 3:55 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
    		02/17/2022 3:54 AM UTC
    sha256:b94a0ba509172f472444d89cf02ef61b15ef5c1ff5caa1aa8d7c1fc4b23ac12eRUN
    pip3 --no-cache-dir install wheel pybind11 setuptools Cython
    		02/17/2022 3:54 AM UTC
    sha256:7b7e8b867bd9fede1aa3e528631fe45e1e9841d0627a0a853e5f70c3a852f758RUN
    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/*
    		02/17/2022 3:54 AM UTC
    sha256:3444eabee1aca042fef9566f705c4f02f87bc073142a10ea6a810fce4916e4a2RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libopenblas-base &&
  rm -rf /var/lib/apt/lists/*
    		02/17/2022 3:53 AM UTC
    sha256:20d701194c841c9f83ed7da18c426a150219bb8392a3851ee57ba2b7269198c3RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends liblapack3 libxml2 python3-pip &&
  rm -rf /var/lib/apt/lists/*
    		02/17/2022 3:53 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "--build_base_dir=/usr/local/qmcpack" "-build_default=gpu_native"]
    		02/17/2022 3:52 AM UTC