diff --git a/base/almalinux-nvhpc-25.3-cuda-12.8.def b/base/almalinux-nvhpc-25.3-cuda-12.8.def new file mode 100644 index 0000000..fae5729 --- /dev/null +++ b/base/almalinux-nvhpc-25.3-cuda-12.8.def @@ -0,0 +1,27 @@ +Bootstrap: oras +From: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-base:9.7-1 + +%labels + Maintainer Mat3ra.com + Version almalinux-apptainer-nvhpc-25.3-cuda-12.8 + +%help + NVIDIA HPC SDK Version 25.3 with CUDA 12.8 + +%post + export NVHPC_INSTALL_DIR="/opt/nvidia/hpc_sdk" + export NVHPC_INSTALL_TYPE="single" + export NVHPC_SILENT="true" + + wget -q https://developer.download.nvidia.com/hpc-sdk/25.3/nvhpc_2025_253_Linux_x86_64_cuda_12.8.tar.gz + tar xpzf nvhpc_2025_253_Linux_x86_64_cuda_12.8.tar.gz + rm -f nvhpc_2025_253_Linux_x86_64_cuda_12.8.tar.gz + + nvhpc_2025_253_Linux_x86_64_cuda_12.8/install + rm -rf nvhpc_2025_253_Linux_x86_64_cuda_12.8 + + cat >> $APPTAINER_ENVIRONMENT <<'EOF' +export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/hcoll/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/ompi/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/nccl_rdma_sharp_plugin/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/sharp/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/ucx/mt/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/ucx/mt/lib/ucx:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/nccl/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/compilers/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/cuda/12.8/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/math_libs/12.8/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/nvshmem/lib:$LD_LIBRARY_PATH + +export PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/hcoll/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/ompi/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/comm_libs/12.8/hpcx/hpcx-2.22.1/ucx/mt/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/25.3/cuda/bin:$PATH +EOF diff --git a/espresso/espresso-7.5-host-intel-2023.1-libxc-7.0.def b/espresso/espresso-7.5-host-intel-2023.1-libxc-7.0.def index 7429a62..e178f05 100644 --- a/espresso/espresso-7.5-host-intel-2023.1-libxc-7.0.def +++ b/espresso/espresso-7.5-host-intel-2023.1-libxc-7.0.def @@ -17,7 +17,7 @@ Stage: devel # Build LibXC cd $BUILD_DIR - wget https://gitlab.com/libxc/libxc/-/archive/${LIBXC_VERSION}/libxc-${LIBXC_VERSION}.tar.gz + wget -q https://gitlab.com/libxc/libxc/-/archive/${LIBXC_VERSION}/libxc-${LIBXC_VERSION}.tar.gz tar -xf libxc-${LIBXC_VERSION}.tar.gz cd libxc-${LIBXC_VERSION} autoreconf -i @@ -26,7 +26,7 @@ Stage: devel # Build Quantum ESPRESSO cd $BUILD_DIR - wget https://github.com/QEF/q-e/archive/refs/tags/qe-${QE_VERSION}.tar.gz + wget -q https://github.com/QEF/q-e/archive/refs/tags/qe-${QE_VERSION}.tar.gz tar -xf qe-${QE_VERSION}.tar.gz cd q-e-qe-${QE_VERSION} diff --git a/manifest.yml b/manifest.yml index 90b9d77..f3c9327 100644 --- a/manifest.yml +++ b/manifest.yml @@ -14,6 +14,11 @@ images: path: base/almalinux-intel-2023.1.def registry: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-intel tag: 2023.1-1 + # NVIDIA HPC SDK + - name: almalinux-apptainer-nvhpc + path: base/almalinux-nvhpc-25.3-cuda-12.8.def + registry: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-nvhpc + tag: 25.3-cuda-12.8-0 # Quantum ESPRESSO # GNU - name: espresso diff --git a/nanolabo/nanolabo-mattersim.def b/nanolabo/nanolabo-mattersim.def index 4cef248..d97e077 100644 --- a/nanolabo/nanolabo-mattersim.def +++ b/nanolabo/nanolabo-mattersim.def @@ -21,14 +21,14 @@ From: almalinux:9 %post dnf in -y wget - wget https://www.apps.advancesoft.jp/nanolabo/install_nanolabo_tool_linux_v3.1.bin + wget -q https://www.apps.advancesoft.jp/nanolabo/install_nanolabo_tool_linux_v3.1.bin # oras pull ghcr.io/exabyte-io/application-containers-public/install_nanolabo_tool_linux:3.1 chmod +x install_nanolabo_tool_linux_v3.1.bin echo -e "\n\n\n\n\n\nY\n\n\n\n\n" | script -qefc "./install_nanolabo_tool_linux_v3.1.bin" rm -f install_nanolabo_tool_linux_v3.1.bin - wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh + wget -q https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/miniconda3 rm -f Miniconda3-latest-Linux-x86_64.sh