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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:f38e65487e271a09eeb28efbc78c7e4da94e4a6813b1fac71cddd78663a73827COPY
    dir:1807761b5ae6c02beff95e97f711972f475f3561b7b139f0cc2a096e61b87a79 in /usr/local/cp2k/lib
    		05/06/2024 9:06 PM UTC
    sha256:e7a9e27eb5cd377800023142fe253057044831a6d38de7b586b3c5d742b193c6COPY
    dir:ff560805f8f019637a87a663b4318f04800f65198b1db5dda8566b4572da90bc in /usr/local/cp2k/exe
    		05/06/2024 9:06 PM UTC
    sha256:93b556ee4a1a7ad2f93e24c998d42a6439cfbdaf384eda8861bba36f8413ac3bCOPY
    dir:07bfd7cefe003dd60b2543d0dd1fe570eabbc8878f6116cdf697eee64b2c49d6 in /usr/local/cp2k/data
    		05/06/2024 9:05 PM UTC
    sha256:3f2d95c7cf45a675eab7780855ae526a1ef4d02e1ea73c220c3196abb97c4f02COPY
    file:b0a8741245e5d15aaab0743dc8e9a964f9c0058be1b4420efca0ae8927c4cc64 in /usr/bin/binder.sh
    		05/06/2024 9:05 PM UTC
    sha256:874d39b26acabff7d31a4adaf910068d47cd73da0a4c267c136e219e9cdc434aRUN
    echo "source /opt/intel/oneapi/setvars.sh intel64" >> /etc/bash.bashrc &&
  . /opt/intel/oneapi/setvars.sh
    		05/06/2024 9:05 PM UTC
    sha256:652912ba65d56de1a8008fdcfaed029145a76d9bf81c9cb88dbfb735661906ddCOPY
    dir:9d1e137a93b162e8fecdf36f10cc32ea2e566d3b011f63b5231f2494635f858b in /opt/intel/oneapi
    		05/06/2024 9:05 PM UTC
    sha256:dc82c45a12276cf71e6916ab01485dc6cc17036a9c1e9d720c6ac8a67e617cc6RUN
    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/*
    		05/06/2024 9:02 PM 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
    		05/06/2024 9:01 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-try_lazy_loading"]
    		05/06/2024 9:01 PM UTC
    sha256:81a27e359276768c61d50543a7b3b47cf1928dae28b850f5f301462e15d31e38COPY
    file:228bcd2fab359acddc8f16d0370da826d9c9400a0a6b45267b8e8f75c8af2ae8 in /usr/bin/nventry
    		05/06/2024 9:01 PM UTC