Packaging fixes (#2355)

Signed-off-by: Bettina Heim <heimb@outlook.com>

.github/workflows/docker_images.yml

@@ -49,6 +49,7 @@ jobs:
       platform_tag: ${{ steps.info.outputs.platform_tag }}
       build_docs: ${{ steps.info.outputs.build_docs }}
       push_to_ngc: ${{ steps.info.outputs.push_to_ngc }}
+      is_versioned: ${{ steps.info.outputs.is_versioned }}
 
     # Needed to define metadata depending on whether an environment secret is defined.
     environment:
@@ -62,10 +63,10 @@ jobs:
             # multi-platform builds get no platform tag
             echo "runner=linux-amd64-cpu8" >> $GITHUB_OUTPUT
             echo "build_docs=${{ inputs.build_docs != 'false' }}" >> $GITHUB_OUTPUT
-            is_versioned=${{ github.ref_type == 'tag' || github.ref_name == 'main' || startsWith(github.ref_name, 'releases/') }}
-            is_staging_branch=${{ startsWith(github.ref_name, 'staging/') }}
-            is_experimental=${{ startsWith(github.ref_name, 'experimental/') }}
-            push_to_ngc=`${{ inputs.environment && secrets.NGC_CREDENTIALS != '' }} && ($is_versioned || $is_staging_branch || $is_experimental) && echo true || echo`
+            is_versioned=${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') || startsWith(github.ref_name, 'staging/') }}
+            has_continuous_deployment=${{ startsWith(github.ref_name, 'experimental/') || github.ref_name == 'main' }}
+            push_to_ngc=`${{ inputs.environment && secrets.NGC_CREDENTIALS != '' }} && ($is_versioned || $has_continuous_deployment) && echo true || echo`
+            echo "is_versioned=$is_versioned" >> $GITHUB_OUTPUT
             echo "push_to_ngc=$push_to_ngc" >> $GITHUB_OUTPUT
           elif [ -n "$(echo ${{ inputs.platforms }} | grep -i arm)" ]; then
             platform_tag=`echo ${{ inputs.platforms }} | sed 's/linux\///g' | tr -d ' '`
@@ -481,7 +482,7 @@ jobs:
             image_tag+=pr-${pr_number:-${{ github.event.pull_request.number }}}
           elif ${{ github.ref_type == 'branch' && github.ref_name == 'main' }}; then
             image_tag+=latest
-          elif ${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') }}; then
+          elif ${{ needs.metadata.outputs.is_versioned == 'true' }}; then
             image_tag+=`echo ${{ github.ref_name }} | egrep -o "([0-9]{1,}\.)+[0-9]{1,}"`
           else
             image_tag+=`echo ${{ github.ref_name }} | tr '/' '-'`

.github/workflows/prebuilt_binaries.yml

@@ -80,7 +80,8 @@ jobs:
         id: config
         run: |
           platform_tag=`echo ${{ inputs.platform }} | sed 's/linux\///g' | tr -d ' '`
-          if ${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') }}; then
+          is_versioned=${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') || startsWith(github.ref_name, 'staging/') }}
+          if ${is_versioned}; then
             cudaq_version=`echo ${{ github.ref_name }} | egrep -o "([0-9]{1,}\.)+[0-9]{1,}"`
           else
             cudaq_version=0.0.0

.github/workflows/publishing.yml

@@ -129,8 +129,9 @@ jobs:
             fi
           done
 
-          # Version number of the Python wheels
-          if ${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') }}; then
+          # CUDA-Q version number
+          is_versioned=${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') || startsWith(github.ref_name, 'staging/') }}
+          if ${is_versioned}; then
             cudaq_version=`echo ${{ github.ref_name }} | egrep -o "([0-9]{1,}\.)+[0-9]{1,}"`
           else
             cudaq_version=${release_version:-0.0.0}
@@ -737,7 +738,7 @@ jobs:
 
     strategy:
       matrix:
-        os_image: ['redhat/ubi9:9.2', 'ubuntu:22.04']
+        os_image: ['redhat/ubi8:8.0', 'ubuntu:22.04']
         cuda_version: ['11.8', '12.0']
       fail-fast: false
 
@@ -756,7 +757,7 @@ jobs:
 
       - name: Configure validation
         id: config
-        run: 
+        run: |
           cuda_major=`echo ${{ matrix.cuda_version }} | cut -d . -f1`
           echo "cuda_major=$cuda_major" >> $GITHUB_OUTPUT
 
@@ -780,13 +781,19 @@ jobs:
             libcublas-$cuda_version_suffix \
             cuda-cudart-$cuda_version_suffix \
             libcusolver-$cuda_version_suffix
+          if [ $(echo ${{ matrix.cuda_version }} | cut -d . -f1) -gt 11 ]; then 
+            apt-get install -y --no-install-recommends \
+            libnvjitlink-$cuda_version_suffix
+          fi
 
       - name: Runtime dependencies (dnf)
         if: startsWith(matrix.os_image, 'redhat')
         run: |
           dnf install -y --nobest --setopt=install_weak_deps=False \
             'dnf-command(config-manager)' glibc-devel openssh-clients
-          CUDA_VERSION=${{ matrix.cuda_version }} . scripts/configure_build.sh install-cudart
+          CUDA_VERSION=${{ matrix.cuda_version }}
+          DISTRIBUTION=rhel8
+          . scripts/configure_build.sh install-cudart
 
           # We need to install an MPI implementation, otherwise nothing
           # will be able to run on the nvidia-mgpu backend.

.github/workflows/python_wheels.yml

@@ -103,7 +103,8 @@ jobs:
           cache_id=`echo ${{ inputs.python_version }}-$devenv_tag | tr . -`
 
           mkdir -p "/tmp/wheels"
-          if ${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') }}; then
+          is_versioned=${{ github.ref_type == 'tag' || startsWith(github.ref_name, 'releases/') || startsWith(github.ref_name, 'staging/') }}
+          if ${is_versioned}; then
             cudaq_version=`echo ${{ github.ref_name }} | egrep -o "([0-9]{1,}\.)+[0-9]{1,}"`
           else
             cudaq_version=0.0.0

docker/build/devdeps.ext.Dockerfile

@@ -17,7 +17,7 @@
 #   docker build -t ghcr.io/nvidia/cuda-quantum-devdeps:ext -f docker/build/devdeps.ext.Dockerfile .
 
 ARG cuda_version=11.8
-ARG base_image=ghcr.io/nvidia/cuda-quantum-devdeps:llvm-main
+ARG base_image=ghcr.io/nvidia/cuda-quantum-devdeps:gcc11-main
 ARG ompidev_image=ghcr.io/nvidia/cuda-quantum-devdeps:cu11-ompi-main
 FROM $ompidev_image AS ompibuild
 ARG cuda_version
@@ -155,7 +155,7 @@ ENV CUTENSOR_ROOT="$CUTENSOR_INSTALL_PREFIX"
 ENV LD_LIBRARY_PATH="$CUTENSOR_INSTALL_PREFIX/lib:$LD_LIBRARY_PATH"
 ENV CPATH="$CUTENSOR_INSTALL_PREFIX/include:$CPATH"
 
-ENV CUTENSOR_VERSION=2.0.1.2
+ENV CUTENSOR_VERSION=2.0.2.5
 RUN apt-get update && apt-get install -y --no-install-recommends xz-utils \
     && arch_folder=$([ "$(uname -m)" == "aarch64" ] && echo sbsa || echo x86_64) \
     && cuda_major=$(echo $CUDA_VERSION | cut -d . -f1) \

docker/release/cudaq.ext.Dockerfile

@@ -6,7 +6,7 @@
 # the terms of the Apache License 2.0 which accompanies this distribution.     #
 # ============================================================================ #
 
-ARG base_image=nvcr.io/nvidia/nightly/cuda-quantum:latest-base
+ARG base_image=nvcr.io/nvidia/nightly/cuda-quantum:cu11-latest-base
 FROM $base_image
 
 USER root
@@ -29,10 +29,14 @@ RUN if [ -d "$CUDA_QUANTUM_PATH/assets/documentation" ]; then \
     && rm -rf "$CUDA_QUANTUM_PATH/assets" "$CUDA_QUANTUM_PATH/bin/migrate_assets.sh"
 
 # Install additional runtime dependencies.
-RUN apt-get install -y --no-install-recommends \
-        libcusolver-11-8 libcublas-11-8 cuda-cudart-11-8 \
-        # just here for convenience:
-        curl jq 
+RUN cuda_version_suffix=$(echo $CUDA_VERSION | tr . -) && \
+    for cudart_dependency in libcusolver libcublas cuda-cudart; do \
+        if [ -z "$(apt list --installed | grep -o ${cudart_dependency}-${cuda_version_suffix})" ]; then \
+            apt-get install -y --no-install-recommends ${cudart_dependency}-${cuda_version_suffix}; \
+        fi \
+    done && \
+    # just here for convenience:
+    apt-get install -y --no-install-recommends curl jq 
 RUN if [ -x "$(command -v pip)" ]; then \
         apt-get install -y --no-install-recommends gcc libpython3-dev \
         && pip install --no-cache-dir jupyterlab; \

docker/release/cudaq.wheel.Dockerfile

@@ -59,6 +59,7 @@ RUN echo "Building wheel for python${python_version}." \
         CUDACXX="$CUDA_INSTALL_PREFIX/bin/nvcc" CUDAHOSTCXX=$CXX \
         $python -m build --wheel \
     && cudaq_major=$(echo ${CUDA_VERSION} | cut -d . -f1) \
+    && cudart_libsuffix=$([ "$cuda_major" == "11" ] && echo "11.0" || echo "12") \
     && $python -m pip install --no-cache-dir auditwheel \
     && LD_LIBRARY_PATH="$LD_LIBRARY_PATH:$(pwd)/_skbuild/lib" \
         $python -m auditwheel -v repair dist/cuda_quantum*linux_*.whl \
@@ -69,7 +70,8 @@ RUN echo "Building wheel for python${python_version}." \
             --exclude libcusolver.so.$cudaq_major \
             --exclude libcutensor.so.2 \
             --exclude libnvToolsExt.so.1 \ 
-            --exclude libcudart.so.$cudaq_major.0
+            --exclude libcudart.so.$cudart_libsuffix \
+            --exclude libnvidia-ml.so.1
 
 FROM scratch
 COPY --from=wheelbuild /cuda-quantum/wheelhouse/*manylinux*.whl . 

docker/test/installer/runtime_dependencies.sh

@@ -32,9 +32,12 @@ case $1 in
 esac
 
 CUDA_DOWNLOAD_URL=https://developer.download.nvidia.com/compute/cuda/repos
+CUDA_ARCH_FOLDER=$([ "$(uname -m)" == "aarch64" ] && echo sbsa || echo x86_64)
 CUDA_VERSION_SUFFIX=$(echo ${CUDART_VERSION:-'11.8'} | tr . -)
 CUDA_PACKAGES=$(echo "cuda-cudart libcusolver libcublas" | sed "s/[^ ]*/&-${CUDA_VERSION_SUFFIX} /g")
-CUDA_ARCH_FOLDER=$([ "$(uname -m)" == "aarch64" ] && echo sbsa || echo x86_64)
+if [ $(echo ${CUDART_VERSION} | cut -d . -f1) -gt 11 ]; then 
+    CUDA_PACKAGES+=" libnvjitlink-${CUDA_VERSION_SUFFIX}"
+fi
 
 if [ "$pkg_manager" == "apt-get" ]; then
     ## [Prerequisites]

scripts/configure_build.sh

@@ -55,6 +55,10 @@ if [ "$1" == "install-cudart" ]; then
         cuda-cudart-${version_suffix} \
         libcusolver-${version_suffix} \
         libcublas-${version_suffix}
+    if [ $(echo ${CUDA_VERSION} | cut -d . -f1) -gt 11 ]; then 
+        dnf install -y --nobest --setopt=install_weak_deps=False \
+            libnvjitlink-${version_suffix}
+    fi
 # [<CUDARTInstall]
 fi
 

scripts/validate_container.sh

@@ -265,7 +265,9 @@ echo "============================="
 # Note: some of the tests do their own "!pip install ..." during the test, and
 # for that to work correctly on the first time, the user site directory (e.g.
 # ~/.local/lib/python3.10/site-packages) must already exist, so create it here.
-mkdir -p $(python3 -m site --user-site)
+if [ -x "$(command -v python3)" ]; then 
+    mkdir -p $(python3 -m site --user-site)
+fi
 
 # Note divisive_clustering_src is not currently in the Published container under
 # the "examples" folder, but the Publishing workflow moves all examples from

scripts/validate_wheel.sh

@@ -76,8 +76,8 @@ fi
 # Execute instructions from the README file
 conda_script="$(awk '/(Begin conda install)/{flag=1;next}/(End conda install)/{flag=0}flag' "$readme_file" | grep . | sed '/^```/d')" 
 while IFS= read -r line; do
-    line=${line//3.10/$python_version}
-    line=${line//pip install cuda-quantum/pip install "$cudaq_wheel"}
+    line=$(echo $line | sed -E "s/python(=)?3.[0-9]{1,}/python\13.10/g")
+    line=$(echo $line | sed -E "s/pip install cuda-quantum-cu[0-9]{2,}/pip install \"$cudaq_wheel\"/g")
     if [ -n "$(echo $line | grep "conda activate")" ]; then
         conda_env=$(echo "$line" | sed "s#conda activate##" | tr -d '[:space:]')
         source $(conda info --base)/bin/activate $conda_env