Update CI workflow to latest state as of multicharge (#66)

Signed-off-by: Marcel Müller <[email protected]>
grimme-lab · Aug 1, 2024 · 444e02b · 444e02b
1 parent 77f65c6
commit 444e02b
Showing 1 changed file with 36 additions and 98 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -5,16 +5,15 @@ on: [push, pull_request]
 env:
   BUILD_DIR: _build
   PIP_PACKAGES: >-
-    meson==0.58.0
+    meson
+    cmake
     ninja
     gcovr
-  MACOS_BASEKIT_URL: >-
-    https://registrationcenter-download.intel.com/akdlm/irc_nas/17969/m_BaseKit_p_2021.3.0.3043.dmg
-  MACOS_HPCKIT_URL: >-
-    https://registrationcenter-download.intel.com/akdlm/irc_nas/17890/m_HPCKit_p_2021.3.0.3226_offline.dmg
   LINUX_INTEL_COMPONENTS: >-
     intel-oneapi-compiler-fortran-2021.2.0
     intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2021.2.0
+    intel-oneapi-mkl-2021.2.0
+    intel-oneapi-mkl-devel-2021.2.0
 
 jobs:
   build:
@@ -26,24 +25,18 @@ jobs:
         build: [meson, cmake]
         build-type: [debug]
         compiler: [gnu]
-        version: [10]
+        version: [12]
 
         include:
         - os: ubuntu-latest
           build: fpm
           build-type: debug
           compiler: gnu
-          version: 10
-
-        - os: ubuntu-latest
-          build: meson
-          build-type: coverage
-          compiler: gnu
-          version: 9
+          version: 12
 
         - os: ubuntu-latest
           build: meson
-          build-type: coverage
+          build-type: debug
           compiler: gnu
           version: 10
 
@@ -53,42 +46,12 @@ jobs:
           compiler: gnu
           version: 11
 
-        - os: ubuntu-latest
-          build: meson
-          build-type: debug
-          compiler: gnu
-          version: 7
-
-        - os: ubuntu-latest
-          build: cmake
-          build-type: debug
-          compiler: gnu
-          version: 8
-
-        - os: ubuntu-latest
-          build: meson
-          build-type: debug
-          compiler: gnu
-          version: 9
-
-        - os: ubuntu-latest
-          build: meson
-          build-type: debug
-          compiler: gnu
-          version: 11
-
         - os: ubuntu-latest
           build: meson
           build-type: debug
           compiler: intel
           version: 2021
 
-        - os: macos-latest
-          build: meson
-          build-type: debug
-          compiler: intel
-          version: 2021
-
     defaults:
       run:
         shell: ${{ matrix.shell || 'bash' }}
@@ -97,23 +60,29 @@ jobs:
       FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }}
       CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }}
       GCC_V: ${{ matrix.version }}
-      PYTHON_V: 3.8
+      PYTHON_V: 3.9
+      OMP_NUM_THREADS: 1,2,1
 
     steps:
     - name: Checkout code
-      uses: actions/checkout@v2
+      uses: actions/checkout@v4
 
-    - uses: actions/setup-python@v1
+    - uses: actions/setup-python@v5
       with:
         python-version: ${{ env.PYTHON_V }}
 
-    - name: Install GCC (OSX)
+    - name: Link pre-installed GCC and FC (macOS)
       if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }}
       run: |
-        brew install gcc@${{ env.GCC_V }}
-        ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
-        ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
-        ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++
+        gfortran_path=$( which gfortran-${{ env.GCC_V }} )
+        gcc_path=$( which gcc-${{ env.GCC_V }} )
+        gplusplus_path=$( which g++-${{ env.GCC_V }} )
+        export FC=$gfortran_path
+        export CC=$gcc_path
+        export CXX=$gplusplus_path
+        ln -s $gfortran_path /usr/local/bin/gfortran
+        ln -s $gcc_path /usr/local/bin/gcc
+        ln -s $gplusplus_path /usr/local/bin/g++
 
     - name: Install GCC (Linux)
       if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }}
@@ -122,29 +91,15 @@ jobs:
         sudo apt-get update
         sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }}
         sudo update-alternatives \
-        --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \
-        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \
-        --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
-
-    - name: Install GCC (Windows)
-      if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'gnu' }}
-      uses: msys2/setup-msys2@v2
-      with:
-        msystem: MINGW64
-        update: false
-        install: >-
-          git
-          mingw-w64-x86_64-gcc-fortran
-          mingw-w64-x86_64-openblas
-          mingw-w64-x86_64-lapack
-          mingw-w64-x86_64-meson
-          mingw-w64-x86_64-ninja
+          --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \
+          --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \
+          --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
 
     - name: Install fpm
       if: ${{ matrix.build == 'fpm' }}
-      uses: fortran-lang/setup-fpm@v3
+      uses: fortran-lang/setup-fpm@v5
       with:
-        fpm-version: 'v0.3.0'
+        github-token: ${{ secrets.GITHUB_TOKEN }}
 
     - name: Prepare for cache restore
       if: ${{ matrix.compiler == 'intel' }}
@@ -173,24 +128,6 @@ jobs:
         KEY: GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
         PKG: ${{ env.LINUX_INTEL_COMPONENTS }}
 
-    - name: Install Intel HPCKit (OSX)
-      if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
-      run: |
-        curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5
-        hdiutil attach ${{ env.OUT }}
-        if [ -z "$COMPONENTS" ]; then
-          sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=.
-          installer_exit_code=$?
-        else
-          sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=.
-          installer_exit_code=$?
-        fi
-        hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet
-        exit $installer_exit_code
-      env:
-        OUT: webimage-hpc.dmg
-        URL: ${{ env.MACOS_HPCKIT_URL }}
-        COMPONENTS: all
 
     - name: Setup Intel oneAPI environment
       if: ${{ matrix.compiler == 'intel' }}
@@ -214,7 +151,8 @@ jobs:
         ${{ env.MESON_ARGS }}
       env:
         COVERAGE: ${{ matrix.build-type == 'coverage' }}
-        MESON_ARGS: ${{ matrix.compiler == 'intel' && '-Dfortran_link_args=-qopenmp' || '' }}
+        MESON_ARGS: >-
+          ${{ matrix.compiler == 'intel' && '-Dfortran_link_args=-qopenmp' || '' }}
 
     - name: Configure build (CMake)
       if: ${{ matrix.build == 'cmake' }}
@@ -224,6 +162,7 @@ jobs:
         -DCMAKE_BUILD_TYPE=Debug
         -DCMAKE_INSTALL_PREFIX=$PWD/_dist
         -DCMAKE_INSTALL_LIBDIR=lib
+        -DCMAKE_FORTRAN_COMPILER=${{ env.FC }}
 
     - name: Build library (fpm)
       if: ${{ matrix.build == 'fpm' }}
@@ -240,7 +179,7 @@ jobs:
     - name: Run unit tests (meson)
       if: ${{ matrix.build == 'meson' }}
       run: |
-         meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2
+        meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild
 
     - name: Run unit tests (ctest)
       if: ${{ matrix.build == 'cmake' }}
@@ -257,25 +196,24 @@ jobs:
       if: ${{ matrix.build != 'fpm' }}
       run: |
         ninja -C ${{ env.BUILD_DIR }} install
-        echo "TBLITE_PREFIX=$PWD/_dist" >> $GITHUB_ENV
+        echo "MCTCLIB_PREFIX=$PWD/_dist" >> $GITHUB_ENV
 
     - name: Create package
       if: ${{ matrix.build == 'meson' }}
       run: |
         tar cvf ${{ env.OUTPUT }} _dist
         xz -T0 ${{ env.OUTPUT }}
-        echo "TBLITE_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV
+        echo "MCTCLIB_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV
       env:
-        OUTPUT: tblite-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar
+        OUTPUT: mctc-lib-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar
 
     - name: Upload package
       if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }}
       uses: actions/upload-artifact@v2
       with:
-        name: ${{ env.TBLITE_OUTPUT }}
-        path: ${{ env.TBLITE_OUTPUT }}
+        name: ${{ env.MCTCLIB_OUTPUT }}
+        path: ${{ env.MCTCLIB_OUTPUT }}
 
     - name: Upload coverage report
       if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
-      uses: codecov/codecov-action@v1
-
+      uses: codecov/codecov-action@v4