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Install gcc and libxc from conda-forge
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@@ -12,32 +12,30 @@ jobs: | |
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| runs-on: ${{ matrix.os }} | ||
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| defaults: | ||
| run: | ||
| shell: bash -l {0} | ||
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| strategy: | ||
| fail-fast: false | ||
| matrix: | ||
| os: [ubuntu-latest] | ||
| mpi: [nompi, openmpi] | ||
| mpi: [nompi, mpich] | ||
| config: [Debug] | ||
| version: [13] | ||
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| steps: | ||
| - name: Checkout code | ||
| uses: actions/checkout@v3 | ||
| uses: actions/checkout@v4 | ||
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| - name: Set up python | ||
| uses: actions/setup-python@v4 | ||
| - name: Set up miniforge | ||
| uses: conda-incubator/setup-miniconda@v3 | ||
| with: | ||
| python-version: '3.x' | ||
| miniforge-version: latest | ||
| auto-activate-base: true | ||
| activate-environment: "" | ||
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| - name: Install GCC (Linux) | ||
| run: | | ||
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | ||
| sudo apt-get update | ||
| sudo apt-get install -y gcc-${{ matrix.version}} gfortran-${{ matrix.version }} | ||
| sudo update-alternatives \ | ||
| --install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \ | ||
| --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \ | ||
| --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }} | ||
| run: mamba install c-compiler cxx-compiler fortran-compiler | ||
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| - name: Enable MPI build | ||
| if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich') | ||
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@@ -47,52 +45,40 @@ jobs: | |
| if: contains(matrix.mpi, 'nompi') | ||
| run: echo "WITH_MPI=false" >> $GITHUB_ENV | ||
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| - name: Set Compiler | ||
| run: | | ||
| echo "FC=gfortran" >> $GITHUB_ENV | ||
| echo "CC=gcc" >> $GITHUB_ENV | ||
| # - name: Set Compiler | ||
| # run: | | ||
| # echo "FC=${CONDA_PREFIX}/bin/gfortran" >> $GITHUB_ENV | ||
| # echo "CC=${CONDA_PREFIX}/bin/gcc" >> $GITHUB_ENV | ||
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| - name: Install OpenMPI | ||
| if: contains(matrix.mpi, 'openmpi') | ||
| run: | | ||
| sudo apt-get update | ||
| sudo apt-get install libopenmpi-dev | ||
| run: mamba install openmpi | ||
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| - name: Install MPICH | ||
| if: contains(matrix.mpi, 'mpich') | ||
| run: | | ||
| sudo apt-get update | ||
| sudo apt-get install mpich | ||
| run: mamba install mpich mpich-mpicc mpich-mpicxx mpich-mpifort | ||
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| - name: Compile and Install libXC | ||
| run: | | ||
| git clone https://gitlab.com/libxc/libxc.git | ||
| cd libxc/ | ||
| git checkout 6.2.2 | ||
| cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} . | ||
| cd ${BUILD_DIR} | ||
| make -j2 | ||
| make install | ||
| cd ../../ | ||
| - name: Set libXC search path | ||
| run: | | ||
| echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV | ||
| - name: Install BLAS | ||
| run: mamba install libopenblas libopenblas-ilp64 openblas openblas-ilp64 | ||
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| - name: Install requirements (pip) | ||
| run: | | ||
| pip3 install --upgrade pip | ||
| pip3 install wheel | ||
| pip3 install cmake fypp numpy scipy | ||
| - name: Install libxc | ||
| run: mamba install libxc=6.2.2 | ||
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| - name: Set libxc search path | ||
| run: echo "CMAKE_PREFIX_PATH=${CONDA_PREFIX}/" >> $GITHUB_ENV | ||
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| - name: Install requirements (conda) | ||
| run: mamba install cmake fypp numpy scipy | ||
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| - name: Configure build | ||
| run: >- | ||
| cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} | ||
| -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} | ||
| run: | | ||
| which gfortran | ||
| FC=gfortran cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \ | ||
| -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \ | ||
| -DCMAKE_BUILD_TYPE=${{ matrix.config }} . | ||
| - name: Build project | ||
| run: cmake --build ${BUILD_DIR} | ||
| run: FC=gfortran cmake --build ${BUILD_DIR} | ||
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| - name: Run regression tests | ||
| run: | | ||
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@@ -103,7 +89,8 @@ jobs: | |
| - name: Configure build (TEST_MPI_PROCS=2) | ||
| if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich') | ||
| run: | | ||
| cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 . | ||
| which gfortran | ||
| FC=gfortran cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 . | ||
| - name: Run regression tests (TEST_MPI_PROCS=2) | ||
| if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich') | ||
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@@ -113,88 +100,87 @@ jobs: | |
| popd | ||
| - name: Install project | ||
| run: | | ||
| cmake --install ${BUILD_DIR} | ||
| intel-build: | ||
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| strategy: | ||
| matrix: | ||
| os: [ubuntu-latest] | ||
| config: [RelWithDebInfo] | ||
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| runs-on: ${{ matrix.os }} | ||
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| env: | ||
| FC: ifx | ||
| CC: icx | ||
| CMAKE_OPTIONS: >- | ||
| -DCMAKE_BUILD_TYPE=${{ matrix.config }} | ||
| -DFYPP_FLAGS='-DTRAVIS' | ||
| -DWITH_MPI=false | ||
| steps: | ||
| - name: Checkout code | ||
| uses: actions/checkout@v3 | ||
|
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||
| - name: Setup Python | ||
| uses: actions/setup-python@v4 | ||
| with: | ||
| python-version: 3.x | ||
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| - name: Setup Intel compiler | ||
| uses: rscohn2/setup-oneapi@v0 | ||
| with: | ||
| components: | | ||
| [email protected] | ||
| [email protected] | ||
| [email protected] | ||
| - name: Setup Intel environment | ||
| run: | | ||
| source /opt/intel/oneapi/setvars.sh | ||
| printenv >> ${GITHUB_ENV} | ||
| echo "FC=ifx" >> ${GITHUB_ENV} | ||
| echo "CC=icx" >> ${GITHUB_ENV} | ||
| - name: Compile and install libXC | ||
| run: | | ||
| git clone https://gitlab.com/libxc/libxc.git | ||
| cd libxc/ | ||
| git checkout 6.2.2 | ||
| cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} . | ||
| cd ${BUILD_DIR} | ||
| make -j2 | ||
| make install | ||
| cd ../../ | ||
| - name: Set libXC search path | ||
| run: | | ||
| echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV | ||
| - name: Install requirements (pip) | ||
| run: | | ||
| pip3 install --upgrade pip | ||
| pip3 install wheel | ||
| pip3 install cmake fypp numpy scipy | ||
| - name: Set extra CMake flags (Linux) | ||
| run: | | ||
| echo "CMAKE_OPTIONS=${CMAKE_OPTIONS}" >> $GITHUB_ENV | ||
| - name: Configure build | ||
| run: | | ||
| cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -B ${BUILD_DIR} . | ||
| - name: Build project | ||
| run: cmake --build ${BUILD_DIR} | ||
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| - name: Run regression tests | ||
| run: | | ||
| pushd ${BUILD_DIR} | ||
| ctest -j2 --output-on-failure | ||
| popd | ||
| - name: Install project | ||
| run: | | ||
| cmake --install ${BUILD_DIR} | ||
| run: FC=gfortran cmake --install ${BUILD_DIR} | ||
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| # intel-build: | ||
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| # strategy: | ||
| # matrix: | ||
| # os: [ubuntu-latest] | ||
| # config: [RelWithDebInfo] | ||
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| # runs-on: ${{ matrix.os }} | ||
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| # env: | ||
| # FC: ifx | ||
| # CC: icx | ||
| # CMAKE_OPTIONS: >- | ||
| # -DCMAKE_BUILD_TYPE=${{ matrix.config }} | ||
| # -DFYPP_FLAGS='-DTRAVIS' | ||
| # -DWITH_MPI=false | ||
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| # steps: | ||
| # - name: Checkout code | ||
| # uses: actions/checkout@v4 | ||
|
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| # - name: Setup Python | ||
| # uses: actions/setup-python@v4 | ||
| # with: | ||
| # python-version: 3.x | ||
|
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| # - name: Setup Intel compiler | ||
| # uses: rscohn2/setup-oneapi@v0 | ||
| # with: | ||
| # components: | | ||
| # [email protected] | ||
| # [email protected] | ||
| # [email protected] | ||
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| # - name: Setup Intel environment | ||
| # run: | | ||
| # source /opt/intel/oneapi/setvars.sh | ||
| # printenv >> ${GITHUB_ENV} | ||
| # echo "FC=ifx" >> ${GITHUB_ENV} | ||
| # echo "CC=icx" >> ${GITHUB_ENV} | ||
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| # - name: Compile and install libxc | ||
| # run: | | ||
| # git clone https://gitlab.com/libxc/libxc.git | ||
| # cd libxc/ | ||
| # git checkout 6.2.2 | ||
| # cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} . | ||
| # cd ${BUILD_DIR} | ||
| # make -j2 | ||
| # make install | ||
| # cd ../../ | ||
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| # - name: Set libxc search path | ||
| # run: | | ||
| # echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV | ||
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| # - name: Install requirements (pip) | ||
| # run: | | ||
| # pip3 install --upgrade pip | ||
| # pip3 install wheel | ||
| # pip3 install cmake fypp numpy scipy | ||
|
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| # - name: Set extra CMake flags (Linux) | ||
| # run: | | ||
| # echo "CMAKE_OPTIONS=${CMAKE_OPTIONS}" >> $GITHUB_ENV | ||
|
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| # - name: Configure build | ||
| # run: | | ||
| # cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -B ${BUILD_DIR} . | ||
|
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| # - name: Build project | ||
| # run: cmake --build ${BUILD_DIR} | ||
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| # - name: Run regression tests | ||
| # run: | | ||
| # pushd ${BUILD_DIR} | ||
| # ctest -j2 --output-on-failure | ||
| # popd | ||
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| # - name: Install project | ||
| # run: | | ||
| # cmake --install ${BUILD_DIR} | ||