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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
    sha256:6ccced5ccdc9af026698faf26682fb3428d88d68578aad984937c98a126c61eeCOPY
    dir:1acff09aa8778c588fc62b53599d88ac4791f4f1fbff021efb410121a82eb37a in /usr/local/cp2k/data
    		05/29/2022 7:23 PM UTC
    sha256:ba71c459ad070ca13f5f9b5957ab8052c76f9eb36646857cc077c0eebee4619fCOPY
    dir:5557048e6075b526bbe4b21e8dd57dd7930bb38ff01358837435776fdb687461 in /usr/local/cp2k/lib
    		05/29/2022 7:23 PM UTC
    sha256:b95ee532f9a1c176373d52b5237044fa1892b3533573f40a75f6ede8a1faccfbCOPY
    dir:e59f239dff6a09541b1216b8d763ff504f38769160bd299e693461dc5279db91 in /usr/local/cp2k/exe
    		05/29/2022 7:22 PM UTC
    sha256:8c955c3ebe0c298196ddfca1fcb06faceba8008286978998ee9cced4a5f146b4COPY
    file:a90abef87d8530edc14ecb6cf6b8f5fd276326ba86cf452090e5537f02dc9764 in /bin/binder.sh
    		05/29/2022 7:22 PM UTC
    sha256:72b25525ad5d64cd295387a9461dbef9cb69e5563b1b3f60e66e637832216555RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 libnvtoolsext1 libomp5 python time &&
  rm -rf /var/lib/apt/lists/*
    		05/29/2022 7:22 PM UTC
    sha256:710c831c2a0f981f6e51612e95d5e3df5236d964001fe3c9c2077479e51b41f3RUN
    ln -sf /usr/local/cuda-11.2 /usr/local/cuda
    		05/29/2022 7:22 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
    		05/29/2022 7:22 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		05/29/2022 7:22 PM UTC
    sha256:bfd7b31391940b3432c5b3adf4b12e7f6cb36f15751d22961d5c5d773888cf8cCOPY
    file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
    		05/29/2022 7:22 PM UTC
    sha256:ca2f165c70338fca44e15efc5222f7f719988dd4c924ddab88fba554f47d6979RUN
    ldconfig
    		05/29/2022 7:22 PM UTC