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  • SISSA
    Quantum ESPRESSO
    Container
    SISSA
    Quantum ESPRESSO

    Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory, plane waves, and pseudopotentials.

  • LayerLabelCreated
    sha256:3200ab12836d2181db22db91bb4e1c57d52538a232d7b158aef200565e0489e1RUN
    mkdir -p /opt/q-e/bin/ &&
  ln -sf /usr/local/qe/bin/pw.x /opt/q-e/bin/pw.x
    		05/23/2022 4:27 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/usr/local/qe/bin:/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
    		05/23/2022 4:27 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		05/23/2022 4:27 PM UTC
    sha256:f68278f9080c814cdf1f702f17f602ee828fe88248ce807a72a449b11b9b17faCOPY
    file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
    		05/23/2022 4:27 PM UTC
    sha256:e28f2fd4b83b1c4df71f03636724aad033a827fa773d42c1f8043c127ecf75feRUN
    ldconfig
    		05/23/2022 4:27 PM UTC
    sha256:36d7ada51b550600b39259ec038293335c475a9c2d6a670a53c7c94f833c1832RUN
    mkdir /host_pwd
    		05/23/2022 4:27 PM UTC
    sha256:593fd5a3231a7871e1c2a55431931f1941dca9124c3b9acdff2d16dc5afd7f34COPY
    multi:11c24956189ec29a0208dbe0627c96b80fa4635011ab399d4680c0ad165fd7bd in /usr/src/
    		05/23/2022 4:27 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    UCX_MEMTYPE_CACHE=n
    		05/23/2022 4:27 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_rmaps_base_oversubscribe=1 PATH=/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
    		05/23/2022 4:27 PM UTC
    sha256:34aafa8ca070bb3cf2db237666bee0590f58017fa7d15c754f0113f55f67818eRUN
    echo "/usr/local/openmpi/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  echo "/usr/local/ucx/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  ldconfig
    		05/23/2022 4:27 PM UTC

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