NWChem_CI_selfhosted #272
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| name: NWChem_CI_selfhosted | |
| on: | |
| release: | |
| schedule: | |
| - cron: '0 4 * * SAT' | |
| repository_dispatch: | |
| types: [backend_automation] | |
| workflow_dispatch: | |
| jobs: | |
| build_workflow: | |
| uses: ./.github/workflows/update_main.yml | |
| secrets: | |
| inherit | |
| build: | |
| if: | | |
| github.event_name == 'schedule' || | |
| (!contains(github.event.head_commit.message, 'ci skip')) | |
| needs: [build_workflow] | |
| runs-on: ${{ matrix.os }} | |
| timeout-minutes: 2880 | |
| strategy: | |
| matrix: | |
| os: | |
| - [self-hosted, ubuntu1604] | |
| blas: [build_openblas] | |
| blas_size: | |
| - 8 | |
| experimental: [false] | |
| armci_network: | |
| - MPI-PR | |
| nwchem_modules: | |
| - "all python xtb" | |
| fc: | |
| - gfortran | |
| use_simint: | |
| - 1 | |
| use_libxc: | |
| - 1 | |
| use_tblite: | |
| - 1 | |
| build_plumed: | |
| - 1 | |
| branch: | |
| - main | |
| include: | |
| - os: [self-hosted, ubuntu1804] | |
| experimental: false | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "all python xtb" | |
| fc: ifort | |
| blas: "build_openblas" | |
| use_libxc: 1 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| simint_vector: avx2 | |
| - os: [self-hosted, ubuntu1604] | |
| experimental: false | |
| mpi_impl: intel | |
| armci_network: SOCKETS | |
| nwchem_modules: "all python xtb" | |
| fc: ifx | |
| blas: "build_openblas" | |
| use_libxc: 1 | |
| use_tblite: 1 | |
| simint_vector: avx2 | |
| - os: [self-hosted, fedora] | |
| experimental: false | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "all python xtb" | |
| fc: gfortran | |
| blas: "build_openblas" | |
| use_libxc: 1 | |
| use_simint: 1 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| simint_vector: scalar | |
| branch: main | |
| - os: [self-hosted, ubuntu2304] | |
| experimental: false | |
| mpi_impl: openmpi | |
| armci_network: MPI-PT | |
| nwchem_modules: "all python xtb" | |
| fc: gfortran | |
| blas: "build_openblas" | |
| use_libxc: 1 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| simint_vector: scalar | |
| branch: main | |
| - os: [self-hosted, osx-arm64, ajay] | |
| experimental: false | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "all python " | |
| fc: gfortran | |
| blas: "build_openblas" | |
| use_libxc: 1 | |
| use_simint: 1 | |
| simint_vector: scalar | |
| branch: main | |
| - os: [self-hosted, osx-x64] | |
| experimental: false | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "all python xtb" | |
| fc: gfortran | |
| blas: "build_openblas" | |
| use_libxc: 1 | |
| use_simint: 1 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| simint_vector: avx2 | |
| branch: main | |
| fail-fast: false | |
| env: | |
| MPI_IMPL: ${{ matrix.mpi_impl }} | |
| ARMCI_NETWORK: ${{ matrix.armci_network }} | |
| NWCHEM_MODULES: ${{ matrix.nwchem_modules }} | |
| USE_SIMINT: ${{ matrix.use_simint }} | |
| USE_LIBXC: ${{ matrix.use_libxc }} | |
| USE_TBLITE: ${{ matrix.use_tblite }} | |
| BUILD_PLUMED: ${{ matrix.build_plumed }} | |
| FC: ${{ matrix.fc }} | |
| CC: ${{ matrix.cc }} | |
| COMEX_MAX_NB_OUTSTANDING: 16 | |
| SIMINT_MAXAM: 4 | |
| SIMINT_VECTOR: ${{ matrix.simint_vector }} | |
| BLAS_ENV: ${{ matrix.blas }} | |
| BLAS_SIZE: ${{ matrix.blas_size }} | |
| USE_OPENMP: ${{ matrix.use_openmp }} | |
| continue-on-error: ${{ matrix.experimental }} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 32 | |
| ref: ${{ matrix.branch }} | |
| clean: true | |
| - name: Get Instruction | |
| id: get-simd | |
| run: | | |
| echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV | |
| shell: bash | |
| - name: Clear cache dir | |
| run: | | |
| rm -rf ~/cache || true | |
| shell: bash | |
| - name: Setup cache | |
| id: setup-cache | |
| uses: actions/cache@v4 | |
| with: | |
| path: | | |
| ~/cache | |
| key: | | |
| ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}} | |
| -xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}} | |
| -blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}} | |
| -libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}} | |
| -simd${{ env.simd }}-nwchemcache-v003 | |
| - name: fetch cache | |
| if: steps.setup-cache.outputs.cache-hit == 'true' | |
| run: | | |
| ./travis/cache_fetch.sh | |
| - name: compile | |
| id: compile | |
| run: | | |
| mytee=tee | |
| if [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi | |
| ./travis/config_nwchem.sh | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../config.log.` date +%b%d%Y_%H:%M`) | |
| ./travis/compile_nwchem.sh | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../compile.log.` date +%b%d%Y_%H:%M`) | |
| - name: Check compilation result | |
| if: ${{ failure() }} | |
| run: | | |
| ./travis/compile_check.sh | |
| - name: store cache | |
| run: | | |
| ./travis/cache_store.sh | |
| - name: qa_test | |
| id: qa_test | |
| if: steps.compile.conclusion == 'success' | |
| run: | | |
| export TRAVIS_BUILD_DIR=`pwd` | |
| unset USE_SIMINT | |
| mytee=tee | |
| if [[ `uname -s` == "Darwin" ]]; then mytee=gtee; dist=Darwin; fi | |
| if test -f "/usr/lib/os-release"; then dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') ; fi | |
| if [[ $dist == "fedora" ]]; then nprocs=2; else nprocs=3 ;fi | |
| echo nprocs is $nprocs | |
| source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi $nprocs | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`) | |
| shell: bash | |
| - name: Check if QA testing has failed | |
| if: ${{ failure() }} && steps.qa_test.outcome == 'failure' | |
| run: | | |
| ./travis/check_qas.sh |