TRIQS · DiamonDinoia · May 8, 2025 · May 9, 2025 · May 13, 2025 · May 13, 2025
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -34,137 +34,152 @@ jobs:
     runs-on: ${{ matrix.os }}
 
     steps:
-    - uses: actions/checkout@v4
-
-    - uses: actions/cache/restore@v4
-      with:
-        path: ${{ env.CCACHE_DIR }}
-        key: ccache-${{ matrix.os }}-${{ matrix.cc }}-${{ github.run_id }}
-        restore-keys:
-          ccache-${{ matrix.os }}-${{ matrix.cc }}-
-
-    - name: Install ubuntu dependencies
-      if: ${{ contains(matrix.os, 'ubuntu') }}
-      run: >
-        sudo apt-get update &&
-        sudo apt-get install lsb-release wget software-properties-common &&
-        sudo apt-get install
-        ccache
-        clang
-        g++
-        gfortran
-        hdf5-tools
-        libblas-dev
-        libclang-dev
-        libc++-dev
-        libc++abi-dev
-        libomp-dev
-        libfftw3-dev
-        libgfortran5
-        libgmp-dev
-        libhdf5-dev
-        liblapack-dev
-        libopenmpi-dev
-        openmpi-bin
-        openmpi-common
-        openmpi-doc
-        python3-clang
-        python3-dev
-        python3-mako
-        python3-mpi4py
-        python3-numpy
-        python3-pip
-        python3-scipy
-        python3-sphinx
-        python3-nbsphinx
-
-    - name: Set up virtualenv
-      run: |
-        mkdir $HOME/.venv
-        python3 -m venv --system-site-packages $HOME/.venv/my_python
-        source $HOME/.venv/my_python/bin/activate
-        echo "VIRTUAL_ENV=$VIRTUAL_ENV" >> $GITHUB_ENV
-        echo "PATH=$PATH" >> $GITHUB_ENV
-
-    - name: Install homebrew dependencies
-      if: ${{ contains(matrix.os, 'macos') }}
-      run: |
-        brew update
-        brew install ccache gcc llvm hdf5 open-mpi openblas doxygen
-        pip install mako numpy scipy mpi4py
-        pip install -r requirements.txt
-        echo "PATH=$(brew --prefix llvm)/bin:$(brew --prefix gcc)/bin:$PATH" >> $GITHUB_ENV
-        echo "PYTHONPATH=$(brew --prefix llvm)/lib/python3.13/site-packages" >> $GITHUB_ENV
-
-    - name: Add clang CXXFLAGS
-      if: ${{ contains(matrix.cxx, 'clang') }}
-      run: |
-        echo "CXXFLAGS=-stdlib=libc++" >> $GITHUB_ENV
-
-    - name: Add clang LDFLAGS for macos to link against brew's libc++
-      if: ${{ contains(matrix.os, 'macos') && contains(matrix.cxx, 'clang') }}
-      run: |
-        echo 'LDFLAGS="-L$(brew --prefix llvm)/lib/c++ -L$(brew --prefix llvm)/lib -lunwind"' >> $GITHUB_ENV
-
-    - name: Set up test coverage
-      if: matrix.cov == 'ON'
-      run: |
-        pip install gcovr
-        echo "CXXFLAGS=--coverage" >> $GITHUB_ENV
-
-    - name: Prepare source files for doxygen
-      if: matrix.doc == 'ON'
-      working-directory: ./c++/nda
-      run: |
-        sed -e '/#include .*impl.*.hpp/{r _impl_basic_array_view_common.hpp' -e 'd' -e '}' basic_array.hpp > tmp_basic_array.hpp
-        sed -e '/#include .*impl.*.hpp/{r _impl_basic_array_view_common.hpp' -e 'd' -e '}' basic_array_view.hpp > tmp_basic_array_view.hpp
-        mv tmp_basic_array.hpp basic_array.hpp
-        mv tmp_basic_array_view.hpp basic_array_view.hpp
-
-    - name: Build nda
-      env:
-        CC: ${{ matrix.cc }}
-        CXX: ${{ matrix.cxx }}
-      run: |
-        mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX=$HOME/install -DPythonSupport=ON -DBuild_Documentation=${{ matrix.doc }} -DCMAKE_BUILD_TYPE=${{ matrix.cov == 'ON' && 'Debug' || 'Release' }}
-        make -j2 || make -j1 VERBOSE=1
-
-    - name: Test nda
-      env:
-        OPENBLAS_NUM_THREADS: "1"
-      run: |
-        cd build
-        ctest -j2 --output-on-failure
-
-    - name: Generate test coverage HTML output
-      if: matrix.cov == 'ON'
-      run: |
-        cd build
-        mkdir coverage
-        gcovr --gcov-executable "gcov" --root ../c++ --html-details -o coverage/coverage.html .
-
-    - name: ccache statistics
-      if: always()
-      run: ccache -sv
-
-    - uses: actions/cache/save@v4
-      if: always()
-      with:
-        path: ${{ env.CCACHE_DIR }}
-        key: ccache-${{ matrix.os }}-${{ matrix.cc }}-${{ github.run_id }}
-
-    - name: Deploy documentation
-      if: matrix.doc == 'ON' && github.ref == 'refs/heads/unstable'
-      uses: JamesIves/github-pages-deploy-action@v4
-      with:
-        folder: build/doc/html
-        branch: github.io
-        target-folder: docs/unstable
-
-    - name: Deploy test coverage
-      if: matrix.cov == 'ON' && github.ref == 'refs/heads/unstable'
-      uses: JamesIves/github-pages-deploy-action@v4
-      with:
-        folder: build/coverage
-        branch: github.io
-        target-folder: docs/coverage
+      - uses: actions/checkout@v4
+
+      - uses: actions/cache/restore@v4
+        with:
+          path: ${{ env.CCACHE_DIR }}
+          key: ccache-${{ matrix.os }}-${{ matrix.cc }}-${{ github.run_id }}
+          restore-keys:
+            ccache-${{ matrix.os }}-${{ matrix.cc }}-
+
+      - name: Install ubuntu dependencies
+        if: ${{ contains(matrix.os, 'ubuntu') }}
+        run: >
+          sudo apt-get update &&
+          sudo apt-get install lsb-release wget software-properties-common &&
+          sudo apt-get install
+          ccache
+          clang
+          g++
+          gfortran
+          hdf5-tools
+          libblas-dev
+          libclang-dev
+          libc++-dev
+          libc++abi-dev
+          libomp-dev
+          libfftw3-dev
+          libgfortran5
+          libgmp-dev
+          libhdf5-dev
+          liblapack-dev
+          libopenmpi-dev
+          openmpi-bin
+          openmpi-common
+          openmpi-doc
+          python3-clang
+          python3-dev
+          python3-mako
+          python3-mpi4py
+          python3-numpy
+          python3-pip
+          python3-scipy
+          python3-sphinx
+          python3-nbsphinx
+
+      - name: Set up virtualenv
+        run: |
+          mkdir $HOME/.venv
+          python3 -m venv --system-site-packages $HOME/.venv/my_python
+          source $HOME/.venv/my_python/bin/activate
+          echo "VIRTUAL_ENV=$VIRTUAL_ENV" >> $GITHUB_ENV
+          echo "PATH=$PATH" >> $GITHUB_ENV
+
+      - name: Install homebrew dependencies
+        if: ${{ contains(matrix.os, 'macos') }}
+        run: |
+          brew update
+          brew install ccache gcc llvm hdf5 open-mpi openblas doxygen
+          pip install mako numpy scipy mpi4py
+          pip install -r requirements.txt
+          echo "PATH=$(brew --prefix llvm)/bin:$(brew --prefix gcc)/bin:$PATH" >> $GITHUB_ENV
+          echo "PYTHONPATH=$(brew --prefix llvm)/lib/python3.13/site-packages" >> $GITHUB_ENV
+
+      - name: Add clang CXXFLAGS
+        if: ${{ contains(matrix.cxx, 'clang') }}
+        run: |
+          echo "CXXFLAGS=-stdlib=libc++" >> $GITHUB_ENV
+
+      - name: Add clang LDFLAGS for macos to link against brew's libc++
+        if: ${{ contains(matrix.os, 'macos') && contains(matrix.cxx, 'clang') }}
+        run: |
+          echo 'LDFLAGS="-L$(brew --prefix llvm)/lib/c++ -L$(brew --prefix llvm)/lib -lunwind"' >> $GITHUB_ENV
+
+      - name: Set up test coverage
+        if: matrix.cov == 'ON'
+        run: |
+          pip install gcovr
+          echo "CXXFLAGS=--coverage" >> $GITHUB_ENV
+
+      - name: Prepare source files for doxygen
+        if: matrix.doc == 'ON'
+        working-directory: ./c++/nda
+        run: |
+          sed -e '/#include .*impl.*.hpp/{r _impl_basic_array_view_common.hpp' -e 'd' -e '}' basic_array.hpp > tmp_basic_array.hpp
+          sed -e '/#include .*impl.*.hpp/{r _impl_basic_array_view_common.hpp' -e 'd' -e '}' basic_array_view.hpp > tmp_basic_array_view.hpp
+          mv tmp_basic_array.hpp basic_array.hpp
+          mv tmp_basic_array_view.hpp basic_array_view.hpp
+
+      - name: Test flag combinations
+        env:
+          CC: ${{ matrix.cc }}
+          CXX: ${{ matrix.cxx }}
+          OPENBLAS_NUM_THREADS: "1"
+        run: |
+          set -e
+          for hdf5 in ON OFF; do
+            for openmp in ON OFF; do
+              for mpi in ON OFF; do
+                echo "::group::[Config] HDF5=$hdf5 OMP=$openmp MPI=$mpi"
+                rm -rf build && mkdir build && cd build
+
+                cmake .. \
+                  -DCMAKE_INSTALL_PREFIX=$HOME/install \
+                  -DPythonSupport=ON \
+                  -DBuild_Documentation=${DOC:-OFF} \
+                  -DCMAKE_BUILD_TYPE=$( [ "${COV:-OFF}" == "ON" ] && echo "Debug" || echo "Release" ) \
+                  -DHDF5Support=$hdf5 \
+                  -DOpenMPSupport=$openmp \
+                  -DMPISupport=$mpi
+
+                make -j2 || make -j1 VERBOSE=1
+                ctest -j2 --output-on-failure
+                cd ..
+                echo "::endgroup::"
+              done
+            done
+          done
+
+      - name: Generate test coverage HTML output
+        if: matrix.cov == 'ON'
+        run: |
+          cd build
+          mkdir coverage
+          gcovr --gcov-executable "gcov" --root ../c++ --html-details -o coverage/coverage.html .
+
+      - name: ccache statistics
+        if: always()
+        run: ccache -sv
+
+      - uses: actions/cache/save@v4
+        if: always()
+        with:
+          path: ${{ env.CCACHE_DIR }}
+          key: ccache-${{ matrix.os }}-${{ matrix.cc }}-${{ github.run_id }}
+
+      - name: Deploy documentation
+        if: matrix.doc == 'ON' && github.ref == 'refs/heads/unstable'
+        uses: JamesIves/github-pages-deploy-action@v4
+        with:
+          folder: build/doc/html
+          branch: github.io
+          target-folder: docs/unstable
+
+      - name: Deploy test coverage
+        if: matrix.cov == 'ON' && github.ref == 'refs/heads/unstable'
+        uses: JamesIves/github-pages-deploy-action@v4
+        with:
+          folder: build/coverage
+          branch: github.io
+          target-folder: docs/coverage
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -57,6 +57,12 @@ endif()
 
 # Python Support
 option(PythonSupport "Build with Python support" OFF)
+# H5 support
+option(HDF5Support "Build with HDF5 support" OFF)
+# MPI support
+option(MPISupport "Build with MPI support" OFF)
+# OpenMP support
+option(OpenMPSupport "Build with OpenMP support" OFF)
 
 # Documentation
 option(Build_Documentation "Build documentation" OFF)

diff --git a/benchmarks/CMakeLists.txt b/benchmarks/CMakeLists.txt
@@ -7,6 +7,9 @@ foreach(bench ${all_benchs})
   add_executable(${bench_name} ${bench})
   target_link_libraries(${bench_name} ${PROJECT_NAME}::${PROJECT_NAME}_c ${PROJECT_NAME}_warnings benchmark_main)
   set_property(TARGET ${bench_name} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/${bench_dir})
+  if (CudaSupport)
+    target_compile_definitions(${bench_name} PRIVATE -DNDA_CUDA_SUPPORT)
+  endif()
   #add_bench(NAME ${bench_name} COMMAND ${bench_name} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/${bench_dir})
   # Run clang-tidy if found
   if(CLANG_TIDY_EXECUTABLE)

diff --git a/benchmarks/blas.cpp b/benchmarks/blas.cpp
@@ -22,7 +22,9 @@ static void DOT(benchmark::State &state) {
   state.counters["bytesize"] = double(NBytes);
 }
 BENCHMARK_TEMPLATE(DOT, nda::vector<value_t>)->RangeMultiplier(2)->Range(Nmin, Nmax)->Unit(benchmark::kMicrosecond);   // NOLINT
+#ifdef NDA_CUDA_SUPPORT
 BENCHMARK_TEMPLATE(DOT, nda::cuvector<value_t>)->RangeMultiplier(2)->Range(Nmin, Nmax)->Unit(benchmark::kMicrosecond); // NOLINT
+#endif
 
 template <typename Matrix>
 static void GEMM(benchmark::State &state) {
@@ -36,7 +38,9 @@ static void GEMM(benchmark::State &state) {
   state.counters["bytesize"] = double(NBytes);
 }
 BENCHMARK_TEMPLATE(GEMM, nda::matrix<value_t>)->RangeMultiplier(2)->Range(Nmin, Nmax)->Unit(benchmark::kMicrosecond);   // NOLINT
+#ifdef NDA_CUDA_SUPPORT
 BENCHMARK_TEMPLATE(GEMM, nda::cumatrix<value_t>)->RangeMultiplier(2)->Range(Nmin, Nmax)->Unit(benchmark::kMicrosecond); // NOLINT
+#endif
 
 template <typename Vector, typename Matrix>
 static void GER(benchmark::State &state) {
@@ -50,7 +54,9 @@ static void GER(benchmark::State &state) {
   state.counters["bytesize"] = double(NBytes);
 }
 BENCHMARK_TEMPLATE(GER, nda::vector<value_t>, nda::matrix<value_t>)->RangeMultiplier(2)->Range(Nmin, Nmax)->Unit(benchmark::kMicrosecond); // NOLINT
+#ifdef NDA_CUDA_SUPPORT
 BENCHMARK_TEMPLATE(GER, nda::cuvector<value_t>, nda::cumatrix<value_t>)
    ->RangeMultiplier(2)
    ->Range(Nmin, Nmax)
    ->Unit(benchmark::kMicrosecond); // NOLINT
+#endif
diff --git a/benchmarks/copy.cpp b/benchmarks/copy.cpp
@@ -10,8 +10,10 @@ using value_t = double;
 template <size_t Rank>
 using array_t = nda::array<value_t, Rank>;
 
+#ifdef NDA_CUDA_SUPPORT
 template <size_t Rank>
 using device_array_t = nda::cuarray<value_t, Rank>;
+#endif
 
 const long KBmin = 8;
 const long KBmax = 1 << 15;
@@ -27,8 +29,9 @@ static void Copy(benchmark::State &state) {
   state.counters["processed"] = double(NBytes);
 }
 BENCHMARK_TEMPLATE(Copy, array_t<1>)->RangeMultiplier(8)->Range(KBmin, KBmax);        // NOLINT
+#ifdef NDA_CUDA_SUPPORT
 BENCHMARK_TEMPLATE(Copy, device_array_t<1>)->RangeMultiplier(8)->Range(KBmin, KBmax); // NOLINT
-
+#endif
 template <typename Array>
 static void Copy1DStrided(benchmark::State &state) {
   long NBytes = state.range(0) * 1024;
@@ -44,7 +47,9 @@ static void Copy1DStrided(benchmark::State &state) {
   state.counters["step"]      = double(step);
 }
 BENCHMARK_TEMPLATE(Copy1DStrided, array_t<1>)->RangeMultiplier(8)->Range(KBmin, KBmax);        // NOLINT
+#ifdef NDA_CUDA_SUPPORT
 BENCHMARK_TEMPLATE(Copy1DStrided, device_array_t<1>)->RangeMultiplier(8)->Range(KBmin, KBmax); // NOLINT
+#endif
 
 template <typename DstArray, typename SrcArray>
 static void CopyBlockStrided(benchmark::State &state) {
@@ -63,6 +68,8 @@ static void CopyBlockStrided(benchmark::State &state) {
   state.counters["n_blocks"]  = double(n_blocks);
 }
 BENCHMARK_TEMPLATE(CopyBlockStrided, array_t<2>, array_t<2>)->RangeMultiplier(8)->Range(KBmin, KBmax);               // NOLINT
+#ifdef NDA_CUDA_SUPPORT
 BENCHMARK_TEMPLATE(CopyBlockStrided, device_array_t<2>, device_array_t<2>)->RangeMultiplier(8)->Range(KBmin, KBmax); // NOLINT
 BENCHMARK_TEMPLATE(CopyBlockStrided, array_t<2>, device_array_t<2>)->RangeMultiplier(8)->Range(KBmin, KBmax);        // NOLINT
 BENCHMARK_TEMPLATE(CopyBlockStrided, device_array_t<2>, array_t<2>)->RangeMultiplier(8)->Range(KBmin, KBmax);        // NOLINT
+#endif