Merge branch 'main' into warn-draw

Author: khalatepradnya

.github/workflows/config/gitlab_commits.txt

@@ -1,2 +1,2 @@
 nvidia-mgpu-repo: cuda-quantum/cuquantum-mgpu.git
-nvidia-mgpu-commit: ef144598fe5beab4b80edbd30e455906373e2e0e
+nvidia-mgpu-commit: 438397cdc7529293c78a399243c63dc3f6c3886a

.github/workflows/config/spelling_allowlist.txt

@@ -354,6 +354,7 @@ toolchain
 toolchains
 toolset
 transmon
+transpile
 trotterization
 uccsd
 unary

.github/workflows/docker_images.yml

@@ -494,9 +494,7 @@ 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
+          deprecation_notice=""
           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]*`
@@ -843,6 +841,7 @@ jobs:
           # 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 install --break-system-packages pandas scipy seaborn h5py contfrac"
+          docker exec cuda-quantum bash -c "sudo apt install -y python3-venv"
           (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/integration_tests.yml

@@ -851,7 +851,7 @@ jobs:
           # Seems like we will need to install build-essential for resolving nbconvert issue `RuntimeError: Unsupported compiler -- at least C++11 support is needed!`"
           # Given here: https://github.com/NVIDIA/cuda-quantum/blob/main/docs/sphinx/applications/python/qchem/cppe_lib.py#L18
           # and https://github.com/jupyter/nbconvert/issues/1742
-          sudo apt-get update && sudo apt-get install build-essential python3-dev -y
+          sudo apt-get update && sudo apt-get install -y build-essential python3-dev python3-venv python3-pip
 
           backends_to_test=`\
               for file in $(ls $CUDA_QUANTUM_PATH/targets/*.yml); \
@@ -964,24 +964,15 @@ jobs:
           dpkg -i cuda-keyring_1.1-1_all.deb
           cuda_version_suffix="$(echo ${{ matrix.cuda_version }} | tr . -)"
           apt-get update
-          if [ $(echo ${{ matrix.cuda_version }} | cut -d . -f1) -gt 11 ]; then
-            apt-get install -y --no-install-recommends \
-            cuda-cudart-$cuda_version_suffix \
-            cuda-nvrtc-$cuda_version_suffix \
-            libnvjitlink-$cuda_version_suffix \
-            libcurand-$cuda_version_suffix \
-            libcublas-$cuda_version_suffix \
-            libcusparse-$cuda_version_suffix \
-            libcusolver-$cuda_version_suffix
-          else
-            apt-get install -y --no-install-recommends \
-            cuda-cudart-$cuda_version_suffix \
-            cuda-nvrtc-$cuda_version_suffix \
-            libcurand-$cuda_version_suffix \
-            libcublas-$cuda_version_suffix \
-            libcusparse-$cuda_version_suffix \
-            libcusolver-$cuda_version_suffix
-          fi
+          apt-get install -y --no-install-recommends \
+          cuda-cudart-$cuda_version_suffix \
+          cuda-cudart-dev-$cuda_version_suffix \
+          cuda-nvrtc-$cuda_version_suffix \
+          libnvjitlink-$cuda_version_suffix \
+          libcurand-$cuda_version_suffix \
+          libcublas-$cuda_version_suffix \
+          libcusparse-$cuda_version_suffix \
+          libcusolver-$cuda_version_suffix
 
       - name: Runtime dependencies (dnf)
         if: startsWith(matrix.os_image, 'redhat')
@@ -1048,7 +1039,7 @@ jobs:
     strategy:
       matrix:
         platform: ['amd64-gpu-a100', 'arm64-gpu-a100']
-        cuda_major: ['', '11', '12']
+        cuda_major: ['', '12', '13']
       fail-fast: false
 
     runs-on: linux-${{ matrix.platform }}-latest-1
@@ -1086,20 +1077,22 @@ jobs:
           # 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
+          apt-get update && apt-get install -y --no-install-recommends python3 python3-pip python3-venv
 
-          python3 -m pip install pypiserver
-          server=`find / -name pypi-server -executable -type f`
-          $server run -p 8080 /tmp/packages & 
+          # Make a place for local wheels
+          mkdir -p /tmp/packages && mv /tmp/wheels/* /tmp/packages && rmdir /tmp/wheels
           
+          # Create and activate virtual environment
+          python3 -m venv /opt/cudaq-venv
+          source /opt/cudaq-venv/bin/activate
+
           if [ -n "${{ matrix.cuda_major }}" ]; then
             pip install cuda-quantum-cu${{ matrix.cuda_major }}==${{ needs.assets.outputs.cudaq_version }} -v \
-              --extra-index-url http://localhost:8080 
+              --find-links "file:///tmp/packages"
           else
             pip install --upgrade pip
             pip install cudaq==${{ needs.assets.outputs.cudaq_version }} -v \
-              --extra-index-url http://localhost:8080 \
+              --find-links "file:///tmp/packages" \
             2>&1 | tee /tmp/install.out
 
             if [ -z "$(cat /tmp/install.out | grep -o 'Autodetection succeeded')" ]; then 
@@ -1143,7 +1136,10 @@ jobs:
 
     strategy:
       matrix:
-        cuda_version: ['12.4', '13.0']
+        # Note: this is the version of the conda 'nvidia/label/cuda' channel.
+        # Specifically, 'nvidia/label/cuda-13.0.0' does not contain proper CUDA 13 packages,
+        # hence we need to use later channels.
+        cuda_version_conda: ['12.6.0', '13.0.2']
       fail-fast: false
 
     # Must have environment to access environment secreats
@@ -1203,10 +1199,10 @@ jobs:
           source validate_pycudaq.sh \
             -v ${{ needs.assets.outputs.cudaq_version }} \
             -i /tmp/packages -f /tmp \
-            -c ${{ matrix.cuda_version }} -p 3.12
+            -c ${{ matrix.cuda_version_conda }} -p 3.12
           set -e # Re-enable exit code error checking
 
-          expected_dependency=cuda-quantum-cu$(echo ${{ matrix.cuda_version }} | cut -d . -f1)
+          expected_dependency=cuda-quantum-cu$(echo ${{ matrix.cuda_version_conda }} | cut -d . -f1)
           if [ -z "$(python3 -m pip list | grep ${expected_dependency})" ]; then 
             echo "::error::Missing installation of ${expected_dependency} package."
             exit 1

.github/workflows/publishing.yml

@@ -60,7 +60,7 @@ jobs:
             package_name=cudaq
             cuda_version_requirement="12.x or 13.x"
             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."
+            deprecation_notice=""
             cat python/README.md.in > python/metapackages/README.md
             for variable in package_name cuda_version_requirement cuda_version_conda deprecation_notice; do
               sed -i "s/.{{[ ]*$variable[ ]*}}/${!variable}/g" python/metapackages/README.md

.github/workflows/python_metapackages.yml

@@ -91,7 +91,7 @@ jobs:
           shell: bash
           run: |
             cd $CUDAQ_REPO_ROOT
-            python3 -m pip install iqm-client==16.1
+            python3 -m pip install iqm-client==28.0.0
             python3 -m pytest -v --durations=0 build/python/tests/interop/
             pytest_status=$?
             if [ ! $pytest_status -eq 0 ]; then
@@ -136,7 +136,7 @@ jobs:
             # Rerun the MPI plugin test
             cd $CUDAQ_REPO_ROOT
             ctest --test-dir build -R MPIApiTest -V
-            external_plugin_status=$?   
+            external_plugin_status=$?
             if [ ! $external_plugin_status -eq 0 ] ; then
               echo "::error file=test_in_devenv.yml::Test CUDA Quantum MPI Plugin Activation failed with status $external_plugin_status."
               exit 1
@@ -153,7 +153,7 @@ jobs:
           docker run --name cuda-quantum-dev cuda-quantum-dev:local
           docker export cuda-quantum-dev > $output_directory/$filename.tar
           docker rm -f cuda-quantum-dev
-    
+
           echo "filename=$filename" >> $GITHUB_OUTPUT
           echo "output_directory=$output_directory" >> $GITHUB_OUTPUT
 
@@ -238,10 +238,10 @@ jobs:
             apt-get update -y && apt-get install -y python3-venv
 
             VENV_DIR="$HOME/.venvs/cudaq"
-            python3 -m venv "$VENV_DIR"
+            python3 -m venv --system-site-packages "$VENV_DIR"
             . "$VENV_DIR/bin/activate"
 
-            pip install iqm-client -vvv
+            pip install iqm-client==28.0.0
             pip install . -vvv
             pyinstall_status=$?
             if [ ! $pyinstall_status -eq 0 ]; then
@@ -265,9 +265,9 @@ jobs:
               if [ ! $pytest_status -eq 0 ] && [ ! $pytest_status -eq 5 ]; then
                 echo "::error file=test_in_devenv.yml::Python $backendTest tests failed with status $pytest_status."
                 exit 1
-              fi 
-            done 
-            
+              fi
+            done
+
       - name: Save environment
         id: env_save
         if: inputs.export_environment
@@ -279,7 +279,7 @@ jobs:
           docker run --name dev_env dev_env:local
           docker export dev_env > $output_directory/$filename.tar
           docker rm -f dev_env
-    
+
           echo "filename=$filename" >> $GITHUB_OUTPUT
           echo "output_directory=$output_directory" >> $GITHUB_OUTPUT
 

.github/workflows/test_in_devenv.yml

@@ -41,6 +41,7 @@ header:
     - 'include/cudaq/Optimizer/CodeGen/OptUtils.h'
     - 'lib/Optimizer/CodeGen/OptUtils.cpp'
     - 'runtime/cudaq/algorithms/optimizers/nlopt/nlopt-src'
+    - 'python/metapackages/MANIFEST.in'
 
   comment: on-failure
 

.licenserc.yaml

@@ -164,7 +164,8 @@ RUN source /cuda-quantum/scripts/configure_build.sh && \
 
 ## [Python support]
 FROM prereqs AS python_build
-ADD "pyproject.toml" /cuda-quantum/pyproject.toml
+# Bring all possible templates into the image, then pick the exact one
+ADD pyproject.toml.cu* /cuda-quantum/
 ADD "python" /cuda-quantum/python
 ADD "cmake" /cuda-quantum/cmake
 ADD "include" /cuda-quantum/include
@@ -186,22 +187,13 @@ RUN dnf install -y --nobest --setopt=install_weak_deps=False ${PYTHON}-devel &&
     ${PYTHON} -m ensurepip --upgrade && \
     ${PYTHON} -m pip install numpy build auditwheel patchelf
 
-RUN cd /cuda-quantum && source scripts/configure_build.sh && \
-    if [ "${CUDA_VERSION#12.}" != "${CUDA_VERSION}" ]; then \
-        cublas_version=12.0 && \
-        cusolver_version=11.4 && \
-        cuda_runtime_version=12.0 && \
-        cuda_nvrtc_version=12.0 && \
-        cupy_version=13.4.1 && \
-        sed -i "s/-cu13/-cu12/g" pyproject.toml && \
-        sed -i "s/-cuda13/-cuda12/g" pyproject.toml && \
-        sed -i -E "s/cupy-cuda[0-9]+x/cupy-cuda12x/g" pyproject.toml && \
-        sed -i -E "s/(cupy-cuda[0-9]+x? ~= )[0-9\.]*/\1${cupy_version}/g" pyproject.toml && \
-        sed -i -E "s/(nvidia-cublas-cu[0-9]* ~= )[0-9\.]*/\1${cublas_version}/g" pyproject.toml && \
-        sed -i -E "s/(nvidia-cusolver-cu[0-9]* ~= )[0-9\.]*/\1${cusolver_version}/g" pyproject.toml && \
-        sed -i -E "s/(nvidia-cuda-nvrtc-cu[0-9]* ~= )[0-9\.]*/\1${cuda_nvrtc_version}/g" pyproject.toml && \
-        sed -i -E "s/(nvidia-cuda-runtime-cu[0-9]* ~= )[0-9\.]*/\1${cuda_runtime_version}/g" pyproject.toml; \
-    fi && \
+RUN cd /cuda-quantum && \
+    . scripts/configure_build.sh && \
+    case "${CUDA_VERSION%%.*}" in \
+      12) cp pyproject.toml.cu12 pyproject.toml || true ;; \
+      13) cp pyproject.toml.cu13 pyproject.toml || true ;; \
+      *)  echo "Unsupported CUDA_VERSION=${CUDA_VERSION}"; exit 1 ;; \
+    esac && \
     # Needed to retrigger the LLVM build, since the MLIR Python bindings
     # are not built in the prereqs stage.
     rm -rf "${LLVM_INSTALL_PREFIX}" && \

docker/build/assets.Dockerfile

@@ -172,6 +172,9 @@ ENV PIP_BREAK_SYSTEM_PACKAGES=1
 
 # Install cuQuantum dependencies, including cuTensor.
 # Install cupy version 13.4.1
+# Note: for docker images, we fixed the cuquantum version (with `==`) to avoid unintentional upgrades.
+# e.g., API marked as deprecated in a minor version upgrade may break build.
+# For Python pip installations, we allow minor version upgrades with `~=`, assuming the API is stable.
 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/* && \
@@ -180,7 +183,7 @@ RUN apt-get update && apt-get install -y --no-install-recommends \
     else \
         cupy_version=13.4.1; \
     fi && \
-    python3 -m pip install --break-system-packages cupy-cuda$(echo $CUDA_VERSION | cut -d . -f1)x==${cupy_version} cuquantum-cu$(echo $CUDA_VERSION | cut -d . -f1)==25.09 && \
+    python3 -m pip install --break-system-packages cupy-cuda$(echo $CUDA_VERSION | cut -d . -f1)x==${cupy_version} cuquantum-cu$(echo $CUDA_VERSION | cut -d . -f1)==25.09.1 && \
     if [ "$(python3 --version | grep -o [0-9\.]* | cut -d . -f -2)" != "3.12" ]; then \
         echo "expecting Python version 3.12"; \
     fi