PR #2683 Follow up

.github/workflows/ci.yml

@@ -234,7 +234,7 @@ jobs:
     strategy:
       matrix:
         platform: [amd64, arm64]
-        python_version: ['3.10', '3.12']
+        python_version: ['3.12'] # FIXME: add '3.10' back
         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: "['3.10', '3.12']"
+      python_versions: "['3.12']" # fixme: reenable 3.10
       cuda_versions: "['', '11.8', '12.0']"
       wheel_artifacts: 'pycudaq-*'
 

.github/workflows/config/validation_config.json

@@ -6,8 +6,7 @@
             "operating_systems": 
             [
                 "ubuntu:22.04",
-                "fedora:39",
-                "opensuse/leap:15.5"
+                "fedora:39"
             ]
         },
         {
@@ -17,8 +16,7 @@
                 "ubuntu:22.04",
                 "debian:12",
                 "fedora:38",
-                "redhat/ubi9:9.2",
-                "opensuse/leap:15.5"
+                "redhat/ubi9:9.2"
             ]
         },
         {
@@ -27,8 +25,7 @@
             [
                 "ubuntu:24.04",
                 "fedora:39",
-                "redhat/ubi9:9.2",
-                "opensuse/leap:15.6"
+                "redhat/ubi9:9.2"
             ]
         }
     ],

.github/workflows/docker_images.yml

@@ -719,7 +719,7 @@ 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 install cuquantum-python-cu12~=24.11"
+          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 "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 +820,7 @@ 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 install pandas scipy pandas seaborn 'h5py<3.11' contfrac"
+          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 "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

@@ -839,11 +839,10 @@ jobs:
       - name: Basic validation (GPU backends)
         shell: bash
         run: |
-          # We don't test the 'dynamics' target in these tests
           backends_to_test=`\
               for file in $(ls $CUDA_QUANTUM_PATH/targets/*.yml); \
               do
-                  if [[ "$file" != *"dynamics"* ]] && [ -n "$(cat $file | grep "gpu-requirements")" ]; then \
+                  if [ -n "$(cat $file | grep "gpu-requirements")" ]; then \
                     basename $file | cut -d "." -f 1; \
                   elif [ -n "$(basename $file | grep mqpu)" ]; then \
                     echo remote-mqpu; \

.github/workflows/python_wheels.yml

@@ -188,6 +188,13 @@ 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:

.github/workflows/test_in_devenv.yml

@@ -222,8 +222,9 @@ jobs:
           shell: bash
           run: |
             cd $CUDAQ_REPO_ROOT
+            pip cache purge
             pip install iqm_client==16.1 --user -vvv
-            pip install . --user -vvv
+            pip install . -vvv # FIXME: --user causes package hash mismatch on ubuntu...
             pyinstall_status=$?
             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/devdeps.Dockerfile

@@ -145,12 +145,12 @@ COPY --from=prereqs /usr/local/aws "$AWS_INSTALL_PREFIX"
 
 # Install additional dependencies required to build and test CUDA-Q.
 RUN apt-get update && apt-get install --no-install-recommends -y wget ca-certificates \
-    && wget https://github.com/Kitware/CMake/releases/download/v3.26.4/cmake-3.26.4-linux-$(uname -m).tar.gz \
-    && tar xf cmake-3.26.4* && mv cmake-3.26.4-linux-$(uname -m)/ /usr/local/cmake-3.26/ && rm -rf cmake-3.26.4* \
+    && wget https://github.com/Kitware/CMake/releases/download/v3.28.4/cmake-3.28.4-linux-$(uname -m).tar.gz \
+    && tar xf cmake-3.28.4* && mv cmake-3.28.4-linux-$(uname -m)/ /usr/local/cmake-3.28/ && rm -rf cmake-3.28.4* \
     # NOTE: removing ca-certificates also remove python3-pip.
     && apt-get remove -y wget ca-certificates \
     && apt-get autoremove -y --purge && apt-get clean && rm -rf /var/lib/apt/lists/*
-ENV PATH="${PATH}:/usr/local/cmake-3.26/bin"
+ENV PATH="${PATH}:/usr/local/cmake-3.28/bin"
 # We must use h5py<3.11 because 3.11 doesn't include aarch64 Linux wheels.
 # https://github.com/h5py/h5py/issues/2408
 RUN apt-get update && apt-get install -y --no-install-recommends \

docker/build/devdeps.manylinux.Dockerfile

@@ -78,7 +78,7 @@ RUN dnf install -y --nobest --setopt=install_weak_deps=False \
     && cmake --build . --target install --config Release \
     && cd / && rm -rf /pybind11-project
 
-RUN curl -L https://github.com/Kitware/CMake/releases/download/v3.26.4/cmake-3.26.4-linux-$(uname -m).sh -o cmake-install.sh \
+RUN curl -L https://github.com/Kitware/CMake/releases/download/v3.28.4/cmake-3.28.4-linux-$(uname -m).sh -o cmake-install.sh \
     && bash cmake-install.sh --skip-licence --exclude-subdir --prefix=/usr/local \
     && rm cmake-install.sh
 

docker/test/wheels/debian.Dockerfile

@@ -24,6 +24,7 @@ ENV VIRTUAL_ENV=/opt/venv
 RUN python${python_version} -m venv "$VIRTUAL_ENV"
 ENV PATH="$VIRTUAL_ENV/bin:$PATH"
 RUN if [ -n "$preinstalled_modules" ]; then \
+        python${python_version} -m pip cache purge && \
         echo $preinstalled_modules | xargs python${python_version} -m pip install; \
     fi
 
@@ -42,7 +43,8 @@ RUN if [ -n "$pip_install_flags" ]; then \
         sed -i 's/include-system-site-packages = false/include-system-site-packages = true/' $VIRTUAL_ENV/pyvenv.cfg; \
     fi
 
-RUN python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
+RUN python${python_version} -m pip cache purge && \
+    python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
 RUN if [ -n "$optional_dependencies" ]; then \
         cudaq_package=$(echo $cuda_quantum_wheel | cut -d '-' -f1 | tr _ -) && \
         python${python_version} -m pip install ${pip_install_flags} $cudaq_package[$optional_dependencies]; \

docker/test/wheels/fedora.Dockerfile

@@ -22,6 +22,7 @@ RUN dnf update -y --nobest expat \
         python$(echo $python_version | tr -d .) \
     && python${python_version} -m ensurepip --upgrade
 RUN if [ -n "$preinstalled_modules" ]; then \
+        python${python_version} -m pip cache purge && \
         echo $preinstalled_modules | xargs python${python_version} -m pip install; \
     fi
 
@@ -35,7 +36,8 @@ COPY docs/sphinx/snippets/python /tmp/snippets/
 COPY python/tests /tmp/tests/
 COPY python/README*.md /tmp/
 
-RUN python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
+RUN python${python_version} -m pip cache purge && \
+    python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
 RUN if [ -n "$optional_dependencies" ]; then \
         cudaq_package=$(echo $cuda_quantum_wheel | cut -d '-' -f1 | tr _ -) && \
         python${python_version} -m pip install ${pip_install_flags} $cudaq_package[$optional_dependencies]; \

docker/test/wheels/opensuse.Dockerfile

@@ -19,6 +19,7 @@ RUN zypper clean --all && zypper ref && zypper --non-interactive up --no-recomme
         python$(echo ${python_version} | tr -d .) \
     && python${python_version} -m ensurepip --upgrade
 RUN if [ -n "$preinstalled_modules" ]; then \
+        python${python_version} -m pip cache purge && \
         echo $preinstalled_modules | xargs python${python_version} -m pip install; \
     fi
 
@@ -32,7 +33,8 @@ COPY docs/sphinx/snippets/python /tmp/snippets/
 COPY python/tests /tmp/tests/
 COPY python/README*.md /tmp/
 
-RUN python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
+RUN python${python_version} -m pip cache purge && \
+    python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
 RUN if [ -n "$optional_dependencies" ]; then \
         cudaq_package=$(echo $cuda_quantum_wheel | cut -d '-' -f1 | tr _ -) && \
         python${python_version} -m pip install ${pip_install_flags} $cudaq_package[$optional_dependencies]; \

docker/test/wheels/redhat.Dockerfile

@@ -18,6 +18,7 @@ RUN dnf install -y --nobest --setopt=install_weak_deps=False \
         python${python_version} \
     && python${python_version} -m ensurepip --upgrade
 RUN if [ -n "$preinstalled_modules" ]; then \
+        python${python_version} -m pip cache purge && \
         echo $preinstalled_modules | xargs python${python_version} -m pip install; \
     fi
 
@@ -31,7 +32,8 @@ COPY docs/sphinx/snippets/python /tmp/snippets/
 COPY python/tests /tmp/tests/
 COPY python/README*.md /tmp/
 
-RUN python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
+RUN python${python_version} -m pip cache purge && \
+    python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
 RUN if [ -n "$optional_dependencies" ]; then \
         cudaq_package=$(echo $cuda_quantum_wheel | cut -d '-' -f1 | tr _ -) && \
         python${python_version} -m pip install ${pip_install_flags} $cudaq_package[$optional_dependencies]; \

docker/test/wheels/ubuntu.Dockerfile

@@ -23,6 +23,7 @@ ENV VIRTUAL_ENV=/opt/venv
 RUN python${python_version} -m venv "$VIRTUAL_ENV"
 ENV PATH="$VIRTUAL_ENV/bin:$PATH"
 RUN if [ -n "$preinstalled_modules" ]; then \
+        python${python_version} -m pip cache purge && \
         echo $preinstalled_modules | xargs python${python_version} -m pip install; \
     fi
 
@@ -38,7 +39,8 @@ COPY python/README*.md /tmp/
 
 RUN sed -ie 's/include-system-site-packages\s*=\s*false/include-system-site-packages = true/g' "$VIRTUAL_ENV/pyvenv.cfg"
 
-RUN python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
+RUN python${python_version} -m pip cache purge && \
+    python${python_version} -m pip install ${pip_install_flags} /tmp/$cuda_quantum_wheel
 RUN if [ -n "$optional_dependencies" ]; then \
         cudaq_package=$(echo $cuda_quantum_wheel | cut -d '-' -f1 | tr _ -) && \
         python${python_version} -m pip install ${pip_install_flags} $cudaq_package[$optional_dependencies]; \

docs/sphinx/examples/cpp/dynamics/cavity_qed.cpp

@@ -108,7 +108,7 @@ int main() {
   auto get_expectation = [](int idx, auto &result) -> std::vector<double> {
     std::vector<double> expectations;
 
-    auto all_exps = result.get_expectation_values().value();
+    auto all_exps = result.expectation_values.value();
     for (auto exp_vals : all_exps) {
       expectations.push_back((double)exp_vals[idx]);
     }

docs/sphinx/examples/cpp/dynamics/cross_resonance.cpp

@@ -119,7 +119,7 @@ int main() {
   auto get_expectation = [](int idx, auto &result) -> std::vector<double> {
     std::vector<double> expectations;
 
-    auto all_exps = result.get_expectation_values().value();
+    auto all_exps = result.expectation_values.value();
     for (auto exp_vals : all_exps) {
       expectations.push_back((double)exp_vals[idx]);
     }

docs/sphinx/examples/cpp/dynamics/heisenberg_model.cpp

@@ -121,7 +121,7 @@ int main() {
     auto get_expectation = [](int idx, auto &result) -> std::vector<double> {
       std::vector<double> expectations;
 
-      auto all_exps = result.get_expectation_values().value();
+      auto all_exps = result.expectation_values.value();
       for (auto exp_vals : all_exps) {
         expectations.push_back((double)exp_vals[idx]);
       }

docs/sphinx/examples/cpp/dynamics/qubit_control.cpp

@@ -46,9 +46,8 @@ int main() {
   // 2. A time-dependent driving term: omega_x * cos(omega_drive * t) * `Sx`_0,
   // which induces rotations about the X-axis. The scalar_operator(mod_`func`)
   // allows the drive term to vary in time according to mod_`func`.
-  auto hamiltonian =
-      0.5 * omega_z * cudaq::spin_operator::z(0) +
-      omega_x * cudaq::scalar_operator(mod_func) * cudaq::spin_operator::x(0);
+  auto hamiltonian = 0.5 * omega_z * cudaq::spin_operator::z(0) +
+                     mod_func * cudaq::spin_operator::x(0) * omega_x;
 
   // A single qubit with dimension 2.
   cudaq::dimension_map dimensions = {{0, 2}};
@@ -100,7 +99,7 @@ int main() {
   auto get_expectation = [](int idx, auto &result) -> std::vector<double> {
     std::vector<double> expectations;
 
-    auto all_exps = result.get_expectation_values().value();
+    auto all_exps = result.expectation_values.value();
     for (auto exp_vals : all_exps) {
       expectations.push_back(exp_vals[idx].expectation());
     }

docs/sphinx/examples/cpp/dynamics/qubit_dynamics.cpp

@@ -54,7 +54,7 @@ int main() {
   auto get_expectation = [](int idx, auto &result) -> std::vector<double> {
     std::vector<double> expectations;
 
-    auto all_exps = result.get_expectation_values().value();
+    auto all_exps = result.expectation_values.value();
     for (auto exp_vals : all_exps) {
       expectations.push_back((double)exp_vals[idx]);
     }

pyproject.toml

@@ -57,7 +57,7 @@ visualization = [ "qutip<5" , "matplotlib>=3.5" ]
 integrators = [ "torchdiffeq" ]
 
 [build-system]
-requires = ["scikit-build-core==0.9.10", "cmake>=3.26,<3.29", "numpy>=1.24", "pytest==8.2.0"]
+requires = ["scikit-build-core==0.9.10", "cmake>=3.27,<3.29", "numpy>=1.24", "pytest==8.2.0"]
 build-backend = "scikit_build_core.build"
 
 [tool.scikit-build]

python/runtime/common/py_EvolveResult.cpp

@@ -35,24 +35,22 @@ void bindEvolveResult(py::module &mod) {
       .def(py::init<std::vector<state>, std::vector<std::vector<double>>>())
       .def(
           "final_state",
-          [](evolve_result &self) { return self.get_final_state(); },
+          [](evolve_result &self) { return self.states->back(); },
           "Stores the final state produced by a call to :func:`evolve`. "
           "Represent the state of a quantum system after time evolution under "
           "a set of operators, see the :func:`evolve` documentation for more "
           "detail.\n")
       .def(
           "intermediate_states",
-          [](evolve_result &self) { return self.get_intermediate_states(); },
+          [](evolve_result &self) { return self.states; },
           "Stores all intermediate states, meaning the state after each step "
           "in a defined schedule, produced by a call to :func:`evolve`, "
           "including the final state. This property is only populated if "
           "saving intermediate results was requested in the call to "
           ":func:`evolve`.\n")
       .def(
           "final_expectation_values",
-          [](evolve_result &self) {
-            return self.get_final_expectation_values();
-          },
+          [](evolve_result &self) { return self.expectation_values; },
           "Stores the final expectation values, that is the results produced "
           "by "
           "calls to :func:`observe`, triggered by a call to :func:`evolve`. "
@@ -63,7 +61,7 @@ void bindEvolveResult(py::module &mod) {
           "call.\n")
       .def(
           "expectation_values",
-          [](evolve_result &self) { return self.get_expectation_values(); },
+          [](evolve_result &self) { return self.expectation_values; },
           "Stores the expectation values, that is the results from the calls "
           "to "
           ":func:`observe`, at each step in the schedule produced by a call to "