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  • Dr. Ole Schütt - CP2K Foundation
    cp2k
    Container
    Dr. Ole Schütt - CP2K Foundation
    cp2k

    A quantum chemistry and solid state physics software package

  • LayerLabelCreated
    sha256:a39c8c525e71e9a4b51db4b472de47fb04e88cc1b05c1105768a36c3c8366b9dCOPY
    dir:1132abc5cc350238d10144cb7b01e240fe8691191414995154e182d3f61becaa in /usr/local/cp2k/lib
    		07/07/2023 11:25 AM UTC
    sha256:d9a50d84083f009ab4aae810a42bab04dc0ea53d0cb24f305fe08c4fd888c4d7COPY
    dir:6fc957a44125099a549d3e77972a90a11d9dc16bb55b6d093f3f5ab184d6b4c2 in /usr/local/cp2k/exe
    		07/07/2023 11:25 AM UTC
    sha256:e149075e473fa21149ceed324517e112545876d9d27ae97a418638e87d2a016fCOPY
    dir:0db1c20e1c4ccb23196dfd88b5704bcd06ecba1cec36b25cce1b7dc62addd046 in /usr/local/cp2k/data
    		07/07/2023 11:25 AM UTC
    sha256:e1b418d971b41ccdea6ef4998e5ef547a24eb83251f445d5b4147d332855be56COPY
    file:b0a8741245e5d15aaab0743dc8e9a964f9c0058be1b4420efca0ae8927c4cc64 in /usr/bin/binder.sh
    		07/07/2023 11:24 AM UTC
    sha256:f1173fc94b25a4c351b3d0865d3a3884599d0585adf26d5978ee985c679cae00RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 libnvtoolsext1 libomp5 numactl python3 time &&
  rm -rf /var/lib/apt/lists/*
    		07/07/2023 11:24 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/cosma/v2.5.1/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib: PATH=/usr/local/cp2k/exe/local_cuda/:/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		07/07/2023 11:24 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-try_lazy_loading"]
    		07/07/2023 11:24 AM UTC
    sha256:37d9a5de582eb5599ff7a3554ac17053837e9c1217dff916c33a01d34258ee9dCOPY
    file:228bcd2fab359acddc8f16d0370da826d9c9400a0a6b45267b8e8f75c8af2ae8 in /usr/bin/nventry
    		07/07/2023 11:24 AM UTC
    sha256:47f76f4915271b776895e6d1d3c347729380d362fb127e0f2085c31b8fadda67RUN
    ldconfig
    		07/07/2023 11:24 AM UTC
    sha256:3daba233b99e15b481337321f3eca984a531ab606e2907d68c9a71725113feeeRUN
    mkdir /host_pwd
    		07/07/2023 11:24 AM UTC

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