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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:b4762d244881cf3361115469fe1afa7e48d46328bc817752f3f87f14c04d45c7COPY
    dir:5a9a4490ac95070f4fb5e2a5559a1d5fe0b241f0f940a9d237c8b3fc54045a49 in /opt/nvidia/hpc_sdk/Linux_x86_64/22.5/compilers/lib
    		07/20/2022 11:41 AM UTC
    sha256:ff7866c408e090ee1c8f8c48011cd8671b3f8c9dff299ba07f31adfd66591dfaRUN
    mkdir -p /opt/q-e/bin/ &&
  ln -sf /usr/local/qe/bin/pw.x /opt/q-e/bin/pw.x
    		07/20/2022 11:40 AM 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
    		07/20/2022 11:40 AM UTC
    sha256:3304ca7af7f4ea8570d27e3329eeb364a0ae483b3cbd370eaac35206064923c7RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 libgomp1 &&
  rm -rf /var/lib/apt/lists/*
    		07/20/2022 11:40 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		07/20/2022 11:40 AM UTC
    sha256:c1a9f458569039ccb8779dd27346c93139d96f520a10dc7067a8a1dbe2ceff57COPY
    file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
    		07/20/2022 11:40 AM UTC
    sha256:ff20163677e2875a4714be1696f81e3bed361b8b296b12574bcf0999faf7cf67RUN
    ldconfig
    		07/20/2022 11:40 AM UTC
    sha256:678d90d3e54bbf5d3ca3988f5d3a11e46b17b98dd193ac8afbeae5ca19fb7678RUN
    mkdir /host_pwd
    		07/20/2022 11:40 AM UTC
    sha256:ca65d8cfddb539bdbab294b34e4f3b9a6a6fc5b3f1c36f87b2b5ecf43e6353f0COPY
    multi:198b997186eee36222a107e62a80127783e1f8c4c53992329557d5ee850389c4 in /usr/src/
    		07/20/2022 11:40 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    UCX_MEMTYPE_CACHE=n
    		07/20/2022 11:40 AM UTC

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