CMake cleanups and RPM-build fixing (#1018)

* CMake: fix LIBXS and LIBXSTREAM discovery and revise default option
* Default MPI_F08 OFF
* Adjust GitHub Actions workflow
* Adjust Fedora RPM-build
* Switch to FetchContent if no OpenCL helper found in libxstream
* Move dependency finding into Find*.cmake
* Test CMake-built libxs* library
* Update dependency
* Remove FindLIBXS*.cmake and adjust workflow
* Update dependency in CI
* Incorporated hfp's changes
* CMake build system cleanup
* Update dependencies in CI
* Avoid sending empty states to acc
* Update libxstream (executable tool_opencl.sh)
* Define __LIBXS for accelerator tests
* Coverage: Skip libxs* files combined into DBCSR build
* Update dependencies
* Decide which target for libxsmm to use after find_package
* Deal with libxsmm config package target
* Fix libxsmm taget
* Follow-up clean-ups
* Update dependencies
* Accommodate LIBXSMM's improved CMake
* Remove FindLIBXSMM.cmake
* Let LIBXSMM fallback to PkgConfig
* Revise LIBXS-JIT and warning message
* Update LIBXS option handling for OpenCL support

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Hans Pabst <hans.pabst@intel.com>
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>

Author: 4 people

.github/workflows/testing-linux.yml

@@ -6,6 +6,14 @@ on:
     - 'develop'
   pull_request:
 
+env:
+  LIBXS_GIT_REPOSITORY: https://github.com/hfp/libxs.git
+  LIBXS_GIT_TAG: 166f48e0172475f4db59950d1447525994bbf293
+  LIBXSTREAM_GIT_REPOSITORY: https://github.com/hfp/libxstream.git
+  LIBXSTREAM_GIT_TAG: f307d372dfe1eaba672dab5b0d9692d8a0f5c57f
+  LIBXSMM_GIT_REPOSITORY: https://github.com/libxsmm/libxsmm.git
+  LIBXSMM_GIT_TAG: cdeedf76ddd30e0dfb2527f6e1537d2c35a07596
+
 jobs:
   ##################################################################################
   # Run pre-commit
@@ -33,7 +41,7 @@ jobs:
       matrix:
         use_mpi: [MPI=ON, MPI=OFF]
         use_openmp: [OPENMP=ON, OPENMP=OFF]
-        use_smm: [LIBXSMM=ON, LIBXSMM=OFF]
+        smm_backend: [BLAS, LIBXS, LIBXSMM]
         mpi_suffix: [openmpi, mpich]
         exclude:
           - use_mpi: MPI=OFF
@@ -45,19 +53,69 @@ jobs:
         fetch-depth: 0
         submodules: true
 
+    - name: Install libxs packages
+      if: matrix.smm_backend != 'BLAS'
+      run: |
+        set -eu
+        prefix="${GITHUB_WORKSPACE}/deps/install"
+        mkdir -p "${prefix}" deps
+
+        fetch_and_install() {
+          name="$1"
+          repo="$2"
+          tag="$3"
+          shift 3
+          git clone "${repo}" "deps/${name}-src"
+          git -C "deps/${name}-src" checkout "${tag}"
+          cmake -G Ninja \
+            -S "deps/${name}-src" \
+            -B "deps/${name}-build" \
+            -DCMAKE_BUILD_TYPE=Release \
+            -DCMAKE_INSTALL_PREFIX="${prefix}" \
+            -DCMAKE_PREFIX_PATH="${prefix}" \
+            "$@"
+          cmake --build "deps/${name}-build" --target install
+        }
+
+        fetch_and_install libxs \
+          "${LIBXS_GIT_REPOSITORY}" \
+          "${LIBXS_GIT_TAG}" \
+          -DLIBXS_FORTRAN=ON
+
+        if [ "${{ matrix.smm_backend }}" = "LIBXSMM" ]; then
+          fetch_and_install libxsmm \
+            "${LIBXSMM_GIT_REPOSITORY}" \
+            "${LIBXSMM_GIT_TAG}" \
+            -DXSMM_STATIC=ON
+        fi
+
+        echo "CMAKE_PREFIX_PATH=${prefix}${CMAKE_PREFIX_PATH:+:${CMAKE_PREFIX_PATH}}" >> "${GITHUB_ENV}"
+        echo "PKG_CONFIG_PATH=${prefix}/lib/pkgconfig${PKG_CONFIG_PATH:+:${PKG_CONFIG_PATH}}" >> "${GITHUB_ENV}"
+
     - name: Configure
       run: |
         mkdir -p build
         cd build
+        case "${{ matrix.smm_backend }}" in
+          BLAS)
+            smm_flags="-DUSE_LIBXS=OFF -DUSE_LIBXSMM=OFF"
+            ;;
+          LIBXS)
+            smm_flags="-DUSE_LIBXS=ON -DUSE_LIBXSMM=OFF"
+            ;;
+          LIBXSMM)
+            smm_flags="-DUSE_LIBXS=ON -DUSE_LIBXSMM=ON"
+            ;;
+        esac
         cmake -G Ninja \
           -DCMAKE_BUILD_TYPE=Coverage \
           -DBUILD_TESTING=ON \
           -DUSE_${{ matrix.use_mpi }} \
           -DUSE_${{ matrix.use_openmp }} \
-          -DUSE_${{ matrix.use_smm }} \
+          ${smm_flags} \
           -DMPI_EXECUTABLE_SUFFIX=.${{ matrix.mpi_suffix }} \
           -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root --oversubscribe")" \
-          -DLCOV_ARGS="--test-name;${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu" \
+          -DLCOV_ARGS="--test-name;${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.smm_backend }}-cpu" \
           -DTEST_MPI_RANKS=auto \
           ..
 
@@ -72,19 +130,19 @@ jobs:
     - name: Generate coverage info
       run: |
         cmake --build build -- cov-info
-        mv build/coverage.info build/coverage-Linux-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu.info
+        mv build/coverage.info build/coverage-Linux-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.smm_backend }}-cpu.info
 
     - name: Upload coverage data
       uses: actions/upload-artifact@v4
       with:
-        name: coverage-data-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-${{ matrix.mpi_suffix }}
+        name: coverage-data-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.smm_backend }}-${{ matrix.mpi_suffix }}
         path: build/coverage-*.info
 
     - name: Upload coverage data (generated files)
       uses: actions/upload-artifact@v4
-      if: matrix.use_mpi == 'MPI=ON' && matrix.use_openmp == 'OPENMP=ON' && matrix.use_smm == 'LIBXSMM=OFF' && matrix.mpi_suffix == 'openmpi'
+      if: matrix.use_mpi == 'MPI=ON' && matrix.use_openmp == 'OPENMP=ON' && matrix.smm_backend == 'BLAS' && matrix.mpi_suffix == 'openmpi'
       with:
-        name: coverage-data-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-${{ matrix.mpi_suffix }}-generated-files
+        name: coverage-data-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.smm_backend }}-${{ matrix.mpi_suffix }}-generated-files
         path: |
           build/src/dbcsr.h
           build/src/tensors/dbcsr_tensor.h
@@ -137,14 +195,53 @@ jobs:
     strategy:
       matrix:
         use_openmp: [OPENMP=ON]
-        use_smm: [LIBXSMM=ON]
+        use_libxsmm: [LIBXSMM=ON]
 
     steps:
     - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true
 
+    - name: Install libxs packages
+      run: |
+        set -eu
+        prefix="${GITHUB_WORKSPACE}/deps/install"
+        mkdir -p "${prefix}" deps
+
+        fetch_and_install() {
+          name="$1"
+          repo="$2"
+          tag="$3"
+          shift 3
+          git clone "${repo}" "deps/${name}-src"
+          git -C "deps/${name}-src" checkout "${tag}"
+          cmake -G Ninja \
+            -S "deps/${name}-src" \
+            -B "deps/${name}-build" \
+            -DCMAKE_BUILD_TYPE=Release \
+            -DCMAKE_INSTALL_PREFIX="${prefix}" \
+            -DCMAKE_PREFIX_PATH="${prefix}" \
+            "$@"
+          cmake --build "deps/${name}-build" --target install
+        }
+
+        fetch_and_install libxs \
+          "${LIBXS_GIT_REPOSITORY}" \
+          "${LIBXS_GIT_TAG}" \
+          -DLIBXS_FORTRAN=ON
+        fetch_and_install libxsmm \
+          "${LIBXSMM_GIT_REPOSITORY}" \
+          "${LIBXSMM_GIT_TAG}" \
+          -DXSMM_STATIC=ON
+        fetch_and_install libxstream \
+          "${LIBXSTREAM_GIT_REPOSITORY}" \
+          "${LIBXSTREAM_GIT_TAG}" \
+          -DLIBXSTREAM_SHARED=OFF
+
+        echo "CMAKE_PREFIX_PATH=${prefix}${CMAKE_PREFIX_PATH:+:${CMAKE_PREFIX_PATH}}" >> "${GITHUB_ENV}"
+        echo "PKG_CONFIG_PATH=${prefix}/lib/pkgconfig${PKG_CONFIG_PATH:+:${PKG_CONFIG_PATH}}" >> "${GITHUB_ENV}"
+
     - name: Configure
       run: |
         mkdir -p build
@@ -153,7 +250,8 @@ jobs:
           -DCMAKE_BUILD_TYPE=Debug \
           -DBUILD_TESTING=ON \
           -DUSE_${{ matrix.use_openmp }} \
-          -DUSE_${{ matrix.use_smm }} \
+          -DUSE_LIBXS=ON \
+          -DUSE_${{ matrix.use_libxsmm }} \
           -DUSE_ACCEL=opencl \
           -DWITH_EXAMPLES=ON \
           ..
@@ -217,7 +315,15 @@ jobs:
         run: |
           mkdir -p build/src
           mv dbcsr.h tensors build/src/
-          echo *.info | xargs printf -- '-a %s\n' | xargs lcov -o merged.info
+          echo *.info | xargs printf -- '-a %s\n' | xargs lcov -o merged.raw.info
+
+          lcov --remove merged.raw.info \
+            '*/libxs_procs.fi' \
+            '*/libxs_jit.F' \
+            '*/deps/install/*' \
+            '*/_deps/*' \
+            -o merged.info
+
           genhtml merged.info -o htmlcov
           lcov --summary merged.info
 

.github/workflows/testing-macos.yml

@@ -14,7 +14,6 @@ jobs:
       matrix:
         use_mpi: [MPI=ON]
         use_openmp: [OPENMP=ON]
-        use_smm: [SMM=blas]
         blas_impl: [accelerate,openblas]
         mpi_suffix: [mpich] # Brew openmpi doesn't provide mpi.mod
 
@@ -44,7 +43,6 @@ jobs:
           -DBUILD_TESTING=ON \
           -DUSE_${{ matrix.use_mpi }} \
           -DUSE_${{ matrix.use_openmp }} \
-          -DUSE_${{ matrix.use_smm }} \
           $([ "${{ matrix.blas_impl }}" = "openblas" ] && echo '-DCMAKE_PREFIX_PATH=/usr/local/opt/openblas') \
           -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root")" \
           -DTEST_MPI_RANKS=auto \