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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
    sha256:53d8c963a568d6e39a416e75539e76b25d922139cab72dfc7aa282c55f63d827RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends perl &&
  rm -rf /var/lib/apt/lists/*
    		06/06/2023 2:20 AM UTC
    sha256:2346b83c95b4deb668f1cdecf50ad003bc088f286b56a0b3ec1d4d7556c37601RUN
    pip --no-cache-dir install pyscf pandas h5py scipy numpy
    		06/06/2023 2:19 AM UTC
    sha256:c0d98556c7865e29774a2ef57ca44af0f90f33fd7d80dbef7ba5448080417569RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3-pip &&
  rm -rf /var/lib/apt/lists/*
    		06/06/2023 2:19 AM UTC
    sha256:0bf3fd53fbfbf782487459b4c90f0c90f1aad1570364e48281db4a529f42bd17RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3 &&
  rm -rf /var/lib/apt/lists/*
    		06/06/2023 2:18 AM UTC
    sha256:445bd5e779d7ef753ec53b1af505b24396c361e99bedb167a1fe664f382de5e2RUN
    ln -s /usr/local/openblas /usr/local/lib
    		06/06/2023 2:17 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
    		06/06/2023 2:17 AM UTC
    sha256:c334d0815ff57927b4e7f2cd28852c0123cb450133bdae5e352a229007551d93RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libopenblas-base &&
  rm -rf /var/lib/apt/lists/*
    		06/06/2023 2:17 AM UTC
    sha256:c314f7fb7704adb1bbf734b46c23684b727048cad0fd5f588feb50f2a473d61cRUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 liblapack3 libxml2 &&
  rm -rf /var/lib/apt/lists/*
    		06/06/2023 2:17 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-gpu_base_dir=/usr/local/qmcpack" "-try_lazy_loading"]
    		06/06/2023 2:16 AM UTC
    sha256:51ff62db0acbab7074210b01a07830991e45ab768ff96278e0b0a74689a4cc53COPY
    file:228bcd2fab359acddc8f16d0370da826d9c9400a0a6b45267b8e8f75c8af2ae8 in /usr/bin/nventry
    		06/06/2023 2:16 AM UTC

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