Merge pull request #2738 from bettinaheim/staging/0.10.0

0.10.0 package updates and dependent changes

Author: bettinaheim

.github/workflows/ci.yml

@@ -234,7 +234,7 @@ jobs:
     strategy:
       matrix:
         platform: [amd64, arm64]
-        python_version: ['3.12'] # FIXME: add '3.10' back
+        python_version: ['3.10', '3.12']
         cuda_version: ["11.8", "12.0"]
       fail-fast: false
     uses: ./.github/workflows/python_wheels.yml
@@ -255,7 +255,7 @@ jobs:
     uses: ./.github/workflows/python_metapackages.yml
     with:
       cudaq_version: ${{ needs.python_wheels.outputs.cudaq_version }}
-      python_versions: "['3.12']" # fixme: reenable 3.10
+      python_versions: "['3.10', '3.12']"
       cuda_versions: "['', '11.8', '12.0']"
       wheel_artifacts: 'pycudaq-*'
 

.github/workflows/config/gitlab_commits.txt

@@ -1,2 +1,2 @@
 nvidia-mgpu-repo: cuda-quantum/cuquantum-mgpu.git
-nvidia-mgpu-commit: de32bf2abae42f118a0da36be0066296d76b0dbc
+nvidia-mgpu-commit: ddfaacf2ffd7dc1a9a4333e06474b213887d437c

.github/workflows/deployments.yml

@@ -370,7 +370,7 @@ jobs:
         cuda_version=${{ matrix.cuda_version }}
         base_image=${{ fromJson(needs.config.outputs.json).image_hash[format('{0}-gcc11', matrix.platform)] }}
         ompidev_image=${{ fromJson(needs.config.outputs.json).image_hash[format('{0}-cu{1}-ompi', matrix.platform, matrix.cuda_version)] }}
-        ${{ matrix.cuda_version != '11.8' && 'cuda_packages=cuda-cudart cuda-nvrtc cuda-compiler libcublas-dev libcusolver libnvjitlink' || '' }}
+        ${{ matrix.cuda_version != '11.8' && 'cuda_packages=cuda-cudart cuda-nvrtc cuda-compiler libcublas-dev libcurand-dev libcusolver libnvjitlink' || '' }}
       registry_cache_from: ${{ needs.metadata.outputs.cache_base }}
       update_registry_cache: ${{ needs.metadata.outputs.cache_target }}
       environment: ${{ needs.metadata.outputs.environment }}

.github/workflows/docker_images.yml

@@ -165,7 +165,7 @@ jobs:
           driver-opts: |
             network=host
             image=moby/buildkit:v0.19.0
-
+   
       - name: Build Open MPI
         id: docker_build
         uses: docker/build-push-action@v5
@@ -483,6 +483,9 @@ jobs:
 
           platform_tag=${{ needs.metadata.outputs.platform_tag }}
           cuda_major=`echo ${{ inputs.cuda_version }} | cut -d . -f1`
+          if [ "$cuda_major" == "11" ]; then
+            deprecation_notice="**Note**: Support for CUDA 11 will be removed in future releases. Please update to CUDA 12."
+          fi
           image_tag=${platform_tag:+$platform_tag-}${cuda_major:+cu${cuda_major}-}
           if ${{ github.event.pull_request.number != '' }} || [ -n "$(echo ${{ github.ref_name }} | grep pull-request/)" ]; then
             pr_number=`echo ${{ github.ref_name }} | grep -o [0-9]*`
@@ -502,6 +505,7 @@ jobs:
           echo "base_image=$base_image" >> $GITHUB_OUTPUT
           echo "devdeps_image=$devdeps_image" >> $GITHUB_OUTPUT
           echo "dev_image_name=$dev_image_name" >> $GITHUB_OUTPUT
+          echo "deprecation_notice=$deprecation_notice" >> $GITHUB_OUTPUT
 
           if ${{ inputs.environment == '' }}; then
             tar_archive=/tmp/cuda-quantum.tar
@@ -602,6 +606,7 @@ jobs:
             cudaqdev_image=${{ steps.prereqs.outputs.dev_image_name }}@${{ steps.release_build.outputs.digest }}
             base_image=${{ steps.prereqs.outputs.base_image }}
             release_version=${{ steps.prereqs.outputs.image_tag }}
+            deprecation_notice=${{ steps.prereqs.outputs.deprecation_notice }}
           tags: ${{ steps.cudaq_metadata.outputs.tags }}
           labels: ${{ steps.cudaq_metadata.outputs.labels }}
           platforms: ${{ inputs.platforms }}
@@ -719,7 +724,7 @@ jobs:
           # Unfortunately, we need to install cuquantum for docs generation to work properly, 
           # since using mock imports in the autodocs configuration doesn't work properly. 
           # See also https://github.com/sphinx-doc/sphinx/issues/11211. 
-          docker exec cuda-quantum-dev bash -c "python3 -m pip cache purge && python3 -m pip install cuquantum-python-cu12~=24.11"
+          docker exec cuda-quantum-dev bash -c "python3 -m pip install cuquantum-python-cu12~=25.03"
           
           (docker exec cuda-quantum-dev bash -c "export $docs_version && bash scripts/build_docs.sh" && built=true) || built=false
           if $built; then docker cp cuda-quantum-dev:"/usr/local/cudaq/docs/." docs; \
@@ -820,7 +825,7 @@ jobs:
           docker cp docs/notebook_validation.py cuda-quantum:"/home/cudaq/notebook_validation.py"
           # In containers without GPU support, UCX does not work properly since it is configured to work with GPU-support.
           # Hence, don't enforce UCX when running these tests.
-          docker exec cuda-quantum bash -c "python3 -m pip cache purge && python3 -m pip install pandas scipy pandas seaborn 'h5py<3.11' contfrac"
+          docker exec cuda-quantum bash -c "python3 -m pip install pandas scipy pandas seaborn 'h5py<3.11' contfrac"
           (docker exec cuda-quantum bash -c "unset OMPI_MCA_pml && set -o pipefail && bash validate_container.sh | tee /tmp/validation.out") && passed=true || passed=false
           docker cp cuda-quantum:"/tmp/validation.out" /tmp/validation.out
           docker stop cuda-quantum

.github/workflows/publishing.yml

@@ -682,7 +682,7 @@ jobs:
           echo "docker_output=type=local,dest=/tmp/wheels" >> $GITHUB_OUTPUT
         env:
           GH_TOKEN: ${{ secrets.REPO_BOT_ACCESS_TOKEN }}
-      
+
       - name: Log in to DockerHub
         uses: docker/login-action@v3
         with:
@@ -942,6 +942,7 @@ jobs:
           cuda_version_suffix="$(echo ${{ matrix.cuda_version }} | tr . -)"
           apt-get update && apt-get install -y --no-install-recommends \
             libcublas-$cuda_version_suffix \
+            libcurand-$cuda_version_suffix \
             cuda-cudart-$cuda_version_suffix \
             libcusolver-$cuda_version_suffix \
             cuda-nvrtc-$cuda_version_suffix
@@ -1000,15 +1001,17 @@ jobs:
   wheel_validation_piponly:
     name: Wheel validation, pip only
     needs: [assets, cudaq_wheels, cudaq_metapackages]
-    runs-on: linux-amd64-gpu-v100-latest-1
     permissions:
       contents: read
 
     strategy:
       matrix:
+        platform: ['amd64-gpu-v100', 'arm64-gpu-a100']
         cuda_major: ['', '11', '12']
       fail-fast: false
 
+    runs-on: linux-${{ matrix.platform }}-latest-1
+
     container:
       image: ubuntu:22.04
       options: --user root
@@ -1036,11 +1039,11 @@ jobs:
           name: ${{ needs.cudaq_metapackages.outputs.artifact_name }}
           path: /tmp/packages
 
-      - name: Run x86 validation
+      - name: Run basic validation
         shell: bash
         run: |
-          # These simple steps are only expected to work for x86 and only for
-          # targets and test cases that don't require MPI.
+          # These simple steps are only expected to work for
+          # test cases that don't require MPI.
           # Create clean python3 environment.
           apt-get update && apt-get install -y --no-install-recommends python3 python3-pip
           mkdir -p /tmp/packages && mv /tmp/wheels/* /tmp/packages && rmdir /tmp/wheels
@@ -1124,7 +1127,7 @@ jobs:
           pattern: '*-wheels'
           path: /tmp/wheels
           merge-multiple: true
-
+      
       - name: Load metapackage
         uses: actions/download-artifact@v4
         with:
@@ -1211,10 +1214,16 @@ jobs:
           for installer in `find installers/ -type f -not -name '*.whl'`; do 
             mv -v "$installer" "$(basename -- "$installer")"
           done
-          for dir in `ls wheelhouse/`; do 
-            mv -v "wheelhouse/$dir"/* wheelhouse/ && rmdir "wheelhouse/$dir"
+          # A single wheelhouse.zip file is too big. Split it up by platform.
+          platforms=$(ls wheelhouse | cut -d- -f1 | sort | uniq)
+          for p in $platforms; do
+            mkdir wheelhouse-${p}
+            for fulldir in wheelhouse/${p}-*; do
+              dir=$(basename $fulldir)
+              mv -v "wheelhouse/$dir"/* wheelhouse-${p}/ && rmdir "wheelhouse/$dir"
+            done
+            zip -r wheelhouse-${p}.zip wheelhouse-${p}
           done
-          zip -r wheelhouse.zip wheelhouse
           zip -r metapackages.zip metapackages
 
           release_id=${{ inputs.assets_from_run || github.run_id }}
@@ -1231,7 +1240,7 @@ jobs:
             --target $github_commit --draft $prerelease \
             --generate-notes --notes-start-tag $latest_tag --notes "$rel_notes"
           gh release upload $release_id -R ${{ github.repository }} install_cuda_quantum* --clobber
-          gh release upload $release_id -R ${{ github.repository }} wheelhouse.zip --clobber
+          gh release upload $release_id -R ${{ github.repository }} wheelhouse-*.zip --clobber
           gh release upload $release_id -R ${{ github.repository }} metapackages.zip --clobber
           gh release edit $release_id -R ${{ github.repository }} \
             --title "$release_title" --tag $version $prerelease # --draft=false

.github/workflows/python_metapackages.yml

@@ -59,9 +59,10 @@ jobs:
             echo "Creating README.md for cudaq package"
             package_name=cudaq
             cuda_version_requirement="11.x (where x \>= 8) or 12.x"
-            cuda_version_conda=11.8.0 # only used as example in the install script
+            cuda_version_conda=12.4.0 # only used as example in the install script
+            deprecation_notice="**Note**: Support for CUDA 11 will be removed in future releases. Please update to CUDA 12."
             cat python/README.md.in > python/metapackages/README.md
-            for variable in package_name cuda_version_requirement cuda_version_conda; do
+            for variable in package_name cuda_version_requirement cuda_version_conda deprecation_notice; do
               sed -i "s/.{{[ ]*$variable[ ]*}}/${!variable}/g" python/metapackages/README.md
             done
             if [ -n "$(cat python/metapackages/README.md | grep -e '.{{.*}}')" ]; then 

.github/workflows/python_wheels.yml

@@ -188,13 +188,6 @@ jobs:
       matrix:
         os_image: ${{ fromJSON(needs.create_test_config.outputs.json).os_images }}
         pip_install_flags: ['', '--user']
-        exclude: 
-          - os_image: ubuntu:22.04
-            pip_install_flags: '--user'
-          - os_image: ubuntu:24.04
-            pip_install_flags: '--user'
-          - os_image: fedora:39
-            pip_install_flags: ''
       fail-fast: false
 
     steps:
@@ -257,7 +250,7 @@ jobs:
               echo "::error file=python_wheel.yml::Python tests failed with status $pytest_status."
               exit 1
             fi
-            python${{ inputs.python_version }} -m pip install --user fastapi uvicorn llvmlite openfermionpyscf==0.5
+            python${{ inputs.python_version }} -m pip install --user fastapi uvicorn llvmlite
             for backendTest in /tmp/tests/backends/*.py; do 
               python${{ inputs.python_version }} -m pytest $backendTest
               pytest_status=$?

.github/workflows/test_in_devenv.yml

@@ -215,16 +215,18 @@ jobs:
             -t dev_env:local -f docker/build/cudaq.dev.Dockerfile . \
             --build-arg base_image=$base_image 
 
+      - name: Setup proxy cache
+        uses: nv-gha-runners/setup-proxy-cache@main
+
       - name: Build and test CUDA Quantum (Python)
         uses: ./.github/actions/run-in-docker
         with:
           image: dev_env:local
           shell: bash
           run: |
             cd $CUDAQ_REPO_ROOT
-            pip cache purge
             pip install iqm_client==16.1 --user -vvv
-            pip install . -vvv # FIXME: --user causes package hash mismatch on ubuntu...
+            pip install . --user -vvv
             pyinstall_status=$?
             if [ ! $pyinstall_status -eq 0 ]; then
               echo "::error file=test_in_devenv.yml:: Pip install of CUDA Quantum failed with status $pyinstall_status."

docker/build/assets.Dockerfile

@@ -224,6 +224,7 @@ RUN echo "Patching up wheel using auditwheel..." && \
         --plat ${MANYLINUX_PLATFORM} \
         --exclude libcublas.so.11 \
         --exclude libcublasLt.so.11 \
+        --exclude libcurand.so.10 \
         --exclude libcusolver.so.11 \
         --exclude libcutensor.so.2 \
         --exclude libcutensornet.so.2 \
@@ -262,7 +263,7 @@ RUN gcc_packages=$(dnf list installed "gcc*" | sed '/Installed Packages/d' | cut
 
 ## [Python MLIR tests]
 RUN cd /cuda-quantum && source scripts/configure_build.sh && \
-    python3 -m pip install lit pytest scipy cuquantum-python-cu$(echo ${CUDA_VERSION} | cut -d . -f1)~=24.11 && \
+    python3 -m pip install lit pytest scipy cuquantum-python-cu$(echo ${CUDA_VERSION} | cut -d . -f1)~=25.03 && \
     "${LLVM_INSTALL_PREFIX}/bin/llvm-lit" -v _skbuild/python/tests/mlir \
         --param nvqpp_site_config=_skbuild/python/tests/mlir/lit.site.cfg.py
 # The other tests for the Python wheel are run post-installation.
@@ -322,7 +323,8 @@ RUN . /cuda-quantum/scripts/configure_build.sh install-gcc && \
     dnf install -y --nobest --setopt=install_weak_deps=False \
         cuda-compiler-$(echo ${CUDA_VERSION} | tr . -) \
         cuda-cudart-devel-$(echo ${CUDA_VERSION} | tr . -) \
-        libcublas-devel-$(echo ${CUDA_VERSION} | tr . -) && \
+        libcublas-devel-$(echo ${CUDA_VERSION} | tr . -) \
+        libcurand-devel-$(echo ${CUDA_VERSION} | tr . -) && \
     if [ $(echo $CUDA_VERSION | cut -d "." -f1) -ge 12 ]; then \
         dnf install -y --nobest --setopt=install_weak_deps=False \
             libnvjitlink-$(echo ${CUDA_VERSION} | tr . -); \

docker/build/devdeps.ext.Dockerfile

@@ -130,7 +130,7 @@ ENV UCX_TLS=rc,cuda_copy,cuda_ipc,gdr_copy,sm
 
 # Install CUDA
 
-ARG cuda_packages="cuda-cudart cuda-nvrtc cuda-compiler libcublas-dev libcusolver"
+ARG cuda_packages="cuda-cudart cuda-nvrtc cuda-compiler libcublas-dev libcurand-dev libcusolver"
 RUN if [ -n "$cuda_packages" ]; then \
         arch_folder=$([ "$(uname -m)" == "aarch64" ] && echo sbsa || echo x86_64) \
         && cuda_packages=`printf '%s\n' $cuda_packages | xargs -I {} echo {}-$(echo ${CUDA_VERSION} | tr . -)` \
@@ -164,7 +164,7 @@ ENV PATH="${CUDA_INSTALL_PREFIX}/lib64/:${CUDA_INSTALL_PREFIX}/bin:${PATH}"
 RUN apt-get update && apt-get install -y --no-install-recommends \
         python3 python3-pip && \
     apt-get autoremove -y && apt-get clean && rm -rf /var/lib/apt/lists/* && \
-    python3 -m pip install cuquantum-python-cu$(echo $CUDA_VERSION | cut -d . -f1)~=24.11 && \
+    python3 -m pip install cuquantum-python-cu$(echo $CUDA_VERSION | cut -d . -f1)~=25.03 && \
     if [ "$(python3 --version | grep -o [0-9\.]* | cut -d . -f -2)" != "3.10" ]; then \
         echo "expecting Python version 3.10"; \
     fi