Merge branch 'release-2.6.0'

.ci/daint.cscs.ch/ocl.build.sh

@@ -27,7 +27,7 @@ if [ ! -d "${HOME}/libxsmm" ]; then
 fi
 cd "${HOME}/libxsmm"
 git fetch
-git checkout 593a64cb87a0643f9b275b1081c096878b190a0e
+git checkout 3235b3e09c9f084abf4213748da46844254bfef9
 make -j
 cd ..
 

.github/workflows/doc-generation.yml

@@ -17,7 +17,7 @@ jobs:
       - "/etc/ssh/ssh_known_hosts:/etc/ssh/ssh_known_hosts:ro"
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
         submodules: true

.github/workflows/docker-build-env.yml

@@ -15,6 +15,7 @@ on:
 jobs:
   docker-build-env:
     runs-on: ubuntu-latest
+    if: github.repository == 'cp2k/dbcsr' # Only run from main repo
     strategy:
       matrix:
         include:
@@ -37,7 +38,7 @@ jobs:
 
     steps:
       - name: Checkout Repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v3
 
       - name: Prepare
         id: prep
@@ -60,17 +61,17 @@ jobs:
           echo ::set-output name=created::$(date -u +'%Y-%m-%dT%H:%M:%SZ')
 
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
+        uses: docker/setup-buildx-action@v2
 
       - name: Login to Container registry
-        uses: docker/login-action@v1
+        uses: docker/login-action@v2
         with:
           registry: ${{ matrix.registry }}
           username: ${{ github.actor }}
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Build and push container image
-        uses: docker/build-push-action@v2
+        uses: docker/build-push-action@v3
         with:
           context: ${{ matrix.context }}
           file: ${{ matrix.context }}/${{ matrix.file }}

.github/workflows/release.yml

@@ -12,7 +12,7 @@ jobs:
       image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         submodules: true
 

.github/workflows/testing-gcc.yml

@@ -13,7 +13,7 @@ jobs:
       image: ghcr.io/cp2k/dbcsr-build-env-latest-gcc:develop
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
         submodules: true
@@ -27,13 +27,15 @@ jobs:
           -DUSE_MPI=OFF \
           -DUSE_OPENMP=ON \
           -DUSE_SMM=blas \
+          -DUSE_MPI_F08=ON \
           ..
 
     - name: Build
       run: cmake --build build -- --verbose
 
     - name: Test
       run: |
+        export LSAN_OPTIONS=suppressions=$PWD/tools/docker/lsan.supp
         cd build
         ctest --output-on-failure
 

.github/workflows/testing-linux.yml

@@ -15,7 +15,7 @@ jobs:
     container:
       image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
     - name: Run pre-commit
       run: |
         git config --global --add safe.directory "$GITHUB_WORKSPACE"
@@ -40,7 +40,7 @@ jobs:
             mpi_suffix: mpich
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
         submodules: true
@@ -56,6 +56,7 @@ jobs:
           -DUSE_${{ matrix.use_smm }} \
           -DMPI_EXECUTABLE_SUFFIX=.${{ matrix.mpi_suffix }} \
           -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root")" \
+          -DLCOV_ARGS="--test-name;${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu" \
           ..
 
     - name: Build
@@ -69,15 +70,22 @@ 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
 
-    - name: Upload coverage info to codecov
-      if: github.repository == 'cp2k/dbcsr'
-      uses: codecov/codecov-action@v1
+    - name: Upload coverage data
+      uses: actions/upload-artifact@v3
       with:
-        file: build/coverage.info
-        flags: unittests,${{ matrix.use_mpi == 'MPI=ON' && 'with-mpi' || 'without-mpi' }},${{ matrix.use_openmp == 'OPENMP=ON' && 'with-openmp' || 'without-openmp' }},${{ matrix.use_smm == 'SMM=blas' && 'with-blas' || 'with-libxsmm' }}
-        name: dbcsr-unittests-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu-only
-        fail_ci_if_error: true
+        name: coverage-data
+        path: build/coverage-*.info
+
+    - name: Upload coverage data (generated files)
+      uses: actions/upload-artifact@v3
+      if: matrix.use_mpi == 'MPI=ON' && matrix.use_openmp == 'OPENMP=ON' && matrix.use_smm == 'SMM=blas' && matrix.mpi_suffix == 'openmpi'
+      with:
+        name: coverage-data
+        path: |
+          build/src/dbcsr.h
+          build/src/tensors/dbcsr_tensor.h
 
   ##################################################################################
   # Build on CUDA
@@ -92,7 +100,7 @@ jobs:
         use_openmp: [OPENMP=ON]
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
         submodules: true
@@ -102,11 +110,12 @@ jobs:
         mkdir -p build
         cd build
         cmake -G Ninja \
-          -DCMAKE_BUILD_TYPE=Release \
+          -DCMAKE_BUILD_TYPE=Debug \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_ACCEL=cuda \
           -DWITH_GPU=V100 \
           -DWITH_EXAMPLES=ON \
+          -DWITH_CUDA_PROFILING=ON \
           ..
     - name: Build
       run: cmake --build build -- --verbose
@@ -125,7 +134,7 @@ jobs:
         use_smm: [SMM=libxsmm]
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
         submodules: true
@@ -135,7 +144,7 @@ jobs:
         mkdir -p build
         cd build
         cmake -G Ninja \
-          -DCMAKE_BUILD_TYPE=Release \
+          -DCMAKE_BUILD_TYPE=Debug \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_${{ matrix.use_smm }} \
           -DUSE_ACCEL=opencl \
@@ -157,7 +166,7 @@ jobs:
         use_openmp: [OPENMP=ON]
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
         submodules: true
@@ -167,7 +176,7 @@ jobs:
         mkdir -p build
         cd build
         cmake -G Ninja \
-          -DCMAKE_BUILD_TYPE=Release \
+          -DCMAKE_BUILD_TYPE=Debug \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_ACCEL=hip \
           -DWITH_GPU=Mi100 \
@@ -177,4 +186,33 @@ jobs:
     - name: Build
       run: cmake --build build -- --verbose
 
+  coverage:
+    name: Combine & check coverage.
+    runs-on: ubuntu-latest
+    needs: build-and-test
+    container:
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Download coverage data
+        uses: actions/download-artifact@v3
+        with:
+          name: coverage-data
+
+      - name: Combine coverage
+        run: |
+          mkdir -p build/src
+          mv dbcsr.h tensors build/src/
+          echo *.info | xargs printf -- '-a %s\n' | xargs lcov -o merged.info
+          genhtml merged.info -o htmlcov
+          lcov --summary merged.info
+
+      - name: Upload merged HTML report
+        uses: actions/upload-artifact@v3
+        with:
+          name: html-report
+          path: htmlcov
+
 #  vim: set ts=2 sw=2 tw=0 :

.github/workflows/testing-macos.yml

@@ -0,0 +1,67 @@
+---
+name: Testing on macOS
+on:
+  push:
+    branches:
+    - 'develop'
+  pull_request:
+
+# Workaround issue in Xcode 14.1/2
+env:
+  DEVELOPER_DIR: /Applications/Xcode_14.0.1.app/Contents/Developer
+
+jobs:
+  build-and-test:
+    runs-on: macos-latest
+
+    strategy:
+      matrix:
+        use_mpi: [MPI=ON]
+        use_openmp: [OPENMP=ON]
+        use_smm: [SMM=blas]
+        blas_impl: [accelerate,openblas]
+        mpi_suffix: [openmpi]
+        exclude:
+          - use_mpi: MPI=OFF
+            mpi_suffix: mpich
+
+    steps:
+    - uses: actions/checkout@v3
+      with:
+        fetch-depth: 0
+        submodules: true
+
+    - name: Install common dependencies
+      run: |
+        env HOMEBREW_NO_AUTO_UPDATE=1 brew install \
+          ninja
+
+    - name: Install ${{ matrix.mpi_suffix }}
+      run: |
+        env HOMEBREW_NO_AUTO_UPDATE=1 brew install ${{ matrix.mpi_suffix }}
+
+    - name: Configure
+      run: |
+        mkdir -p build
+        cd build
+        env \
+          CC=gcc-11 CXX=g++-11 FC=gfortran-11 \
+          cmake -G Ninja \
+          -DCMAKE_BUILD_TYPE=Debug \
+          -DUSE_${{ 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=1 \
+          ..
+
+    - name: Build
+      run: cmake --build build -- --verbose
+
+    - name: Test
+      run: |
+        cd build
+        ctest --output-on-failure
+
+#  vim: set ts=2 sw=2 tw=0 :

.pre-commit-config.yaml

@@ -4,22 +4,23 @@ default_language_version:
 exclude: '^tools/(build_utils/fypp)'
 fail_fast: false
 repos:
-- repo: https://github.com/ambv/black
-  rev: 22.6.0
+- repo: https://github.com/charliermarsh/ruff-pre-commit
+  rev: 'v0.0.276'
   hooks:
-  - id: black
-    name: Reformat Python files with the black code formatter
-    files: '^.*(/PACKAGE)|(\.py)$'
-- repo: https://github.com/pycqa/flake8
-  rev: 5.0.4
-  hooks:
-  - id: flake8
+  - id: ruff
+    args: [ --fix, --exit-non-zero-on-fix ]
     exclude: >-
       (?x)^(
         .cp2k/.*|
       )$
+- repo: https://github.com/psf/black
+  rev: 23.3.0
+  hooks:
+  - id: black
+    name: Reformat Python files with the black code formatter
+    files: '^.*(/PACKAGE)|(\.py)$'
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.3.0
+  rev: v4.4.0
   hooks:
   - id: check-ast
   - id: check-yaml

.ruff.toml

@@ -0,0 +1,3 @@
+select = ["E", "F", "B"]
+line-length = 128
+ignore = ["B905"]

CMakeLists.txt

@@ -69,8 +69,10 @@ set(dbcsr_APIVERSION ${VERSION_MAJOR}.${VERSION_MINOR})
 # OPTIONS
 include(CMakeDependentOption)
 
+option(BUILD_SHARED_LIBS "Build shared libraries" OFF)
 option(USE_OPENMP "Build with OpenMP support" ON)
 option(USE_MPI "Build with MPI support" ON)
+option(USE_MPI_F08 "Build with the mpi_f08 module support" OFF)
 cmake_dependent_option(
   WITH_C_API "Build the C API (ISO_C_BINDINGS)" ON "USE_MPI" OFF
 )# the ISO_C_BINDINGS require MPI unconditionally
@@ -196,6 +198,14 @@ The listed MPI implementation does not provide the required mpi.mod interface. \
 When using the GNU compiler in combination with Intel MPI, please use the \
 Intel MPI compiler wrappers. Check the INSTALL.md for more information.")
   endif ()
+  if (USE_MPI_F08)
+    if (NOT MPI_Fortran_HAVE_F08_MODULE)
+      message(
+        FATAL_ERROR
+          "The listed MPI implementation does not provide the required mpi_f08.mod interface."
+      )
+    endif ()
+  endif ()
   if ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v2.1"
       OR "${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v3.1")
     message(

README.md

@@ -1,6 +1,9 @@
 # DBCSR: Distributed Block Compressed Sparse Row matrix library
 
-[![Build Status](https://travis-ci.org/cp2k/dbcsr.svg?branch=develop)](https://travis-ci.org/cp2k/dbcsr) [![codecov](https://codecov.io/gh/cp2k/dbcsr/branch/develop/graph/badge.svg)](https://codecov.io/gh/cp2k/dbcsr)
+[![Build Status Linux](https://github.com/cp2k/dbcsr/actions/workflows/testing-linux.yml/badge.svg)](https://github.com/cp2k/dbcsr/actions/workflows/testing-linux.yml) [![Build Status MacOS](https://github.com/cp2k/dbcsr/actions/workflows/testing-macos.yml/badge.svg)](https://github.com/cp2k/dbcsr/actions/workflows/testing-macos.yml) [![Build Status Latest GCC](https://github.com/cp2k/dbcsr/actions/workflows/testing-gcc.yml/badge.svg)](https://github.com/cp2k/dbcsr/actions/workflows/testing-gcc.yml)
+
+
+[![codecov](https://codecov.io/gh/cp2k/dbcsr/branch/develop/graph/badge.svg)](https://codecov.io/gh/cp2k/dbcsr)
 [![Licence](https://img.shields.io/badge/license-GPL%20v2.0-blue.svg)](./LICENSE)
 [![GitHub Releases](https://img.shields.io/github/release-pre/cp2k/dbcsr.svg)](https://github.com/cp2k/dbcsr/releases)
 

VERSION

@@ -1,8 +1,8 @@
 MAJOR = 2
-MINOR = 5
+MINOR = 6
 PATCH = 0
 # A specific DATE (YYYY-MM-DD) fixes an official release, otherwise
 # it is considered Development version.
-DATE  = 2022-12-27
+DATE  = 2023-07-10