conditionalize -cuda flag on PGI/NV compiler #521
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| name: NWChem_CI_archs | |
| on: | |
| push: | |
| paths-ignore: | |
| - .gitlab-ci.yml | |
| pull_request: | |
| release: | |
| schedule: | |
| - cron: '0 0 * * SUN' | |
| repository_dispatch: | |
| types: [backend_automation] | |
| workflow_dispatch: | |
| jobs: | |
| build_archs: | |
| if: | | |
| github.event_name == 'schedule' || | |
| (!contains(github.event.head_commit.message, 'ci skip') && (contains(github.event.head_commit.message, 'do_extra_archs')||github.event_name == 'workflow_dispatch')) | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| include: | |
| - arch: aarch64 | |
| distro_short: ubuntu | |
| distro: ubuntu20.04 | |
| ftarget: " TARGET=ARMV8" | |
| blas: "build_openblas" | |
| scalapack: "off" | |
| nwchem_modules: "tinyqmpw" | |
| mpi_impl: "openmpi" | |
| fc: "gfortran" | |
| - arch: aarch64 | |
| distro_short: ubuntu | |
| distro: ubuntu20.04 | |
| ftarget: " TARGET=ARMV8" | |
| blas: "build_openblas" | |
| scalapack: "off" | |
| nwchem_modules: "tinyqmpw" | |
| mpi_impl: "mpich" | |
| fc: "nvfortran" | |
| - arch: ppc64le | |
| distro_short: ubuntu | |
| distro: ubuntu20.04 | |
| blas: "build_openblas" | |
| scalapack: "on" | |
| ftarget: " TARGET=POWER8" | |
| nwchem_modules: "tinyqmpw" | |
| mpi_impl: "openmpi" | |
| fc: "gfortran" | |
| fail-fast: false | |
| steps: | |
| - name: Setup cache | |
| id: setup-cache | |
| uses: actions/cache@v4 | |
| with: | |
| path: | | |
| ~/cache | |
| key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009 | |
| - uses: actions/checkout@v4 | |
| name: Checkout | |
| with: | |
| fetch-depth: 40 | |
| - name: tools_checkout | |
| run: | | |
| ls -l | |
| cd src/tools | |
| ./get-tools-github | |
| cd .. | |
| make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="${{ matrix.nwchem_modules }}" | |
| - name: reconfig when needed | |
| if: steps.setup-cache.outputs.cache-hit != 'true' | |
| run: | | |
| cd src | |
| make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="nwdft driver solvation" | |
| - uses: uraimo/run-on-arch-action@v2 | |
| name: Build and Test NWChem | |
| id: build | |
| with: | |
| arch: ${{ matrix.arch }} | |
| distro: ${{ matrix.distro }} | |
| # Not required, but speeds up builds | |
| githubToken: ${{ github.token }} | |
| # Create cached/volume directories on host | |
| setup: | | |
| mkdir -p ~/cache | |
| # Mount the ~/cache directory as ..nwchem/cache in the container | |
| dockerRunArgs: | | |
| --volume "${HOME}/cache:/home/runner/work/nwchem/nwchem/cache" | |
| #environment | |
| env: | | |
| FORCETARGET: ${{ matrix.ftarget }} | |
| COMEX_MAX_NB_OUTSTANDING: 4 | |
| SIMINT_MAXAM: 4 | |
| MPI_IMPL: ${{ matrix.mpi_impl }} | |
| ARMCI_NETWORK: MPI-TS | |
| FC: ${{ matrix.fc }} | |
| DISTR: ${{ matrix.distro_short }} | |
| BLAS_ENV: ${{ matrix.blas }} | |
| SCALAPACK_ENV: ${{ matrix.scalapack }} | |
| DEBIAN_FRONTEND: noninteractive | |
| shell: /bin/sh | |
| install: | | |
| case "${{ matrix.distro }}" in | |
| ubuntu*|jessie|stretch|buster) | |
| apt-get update -q -y | |
| ln -fs /usr/share/zoneinfo/America/Los_Angeles /etc/localtime | |
| export DEBIAN_FRONTEND=noninteractive | |
| apt-get install -y tzdata apt-utils | |
| dpkg-reconfigure --frontend noninteractive tzdata | |
| DEBIAN_FRONTEND=noninteractive apt-get install -q -y sudo git gfortran curl wget unzip perl rsync python3-dev python-dev cmake libnuma1 | |
| ;; | |
| fedora*) | |
| dnf -y update | |
| dnf -y install git which sudo curl wget unzip openblas-serial64 perl python3-devel gcc-gfortran unzip cmake patch time | |
| ;; | |
| esac | |
| run: | | |
| pwd | |
| df | |
| ls -lrt | |
| uname -a | |
| lscpu | |
| ./travis/build_env.sh | |
| echo ' done build_env ' | |
| mkdir -p cache/libext/lib || true | |
| mkdir -p src/libext/lib || true | |
| ls -Rl src/libext || true | |
| ls -lRrt cache | |
| df cache | |
| rsync -av cache/libext/lib/* src/libext/lib/. || true | |
| echo "cache fetched" | |
| ls -Rl cache/libext/lib/ ||true | |
| ./travis/compile_nwchem.sh | |
| echo ' done compiling' | |
| rsync -av src/libext/lib/* cache/libext/lib/. || true | |
| echo "cache stored" | |
| ls -l cache/libext/lib/ | |
| ./travis/run_qas.sh | |
| - name: Cache check | |
| run: | | |
| pwd | |
| echo HOME is $HOME || true | |
| ls -l ~/ || true | |
| ls -Rl ~/cache || true | |
| ls -l ~/ || true | |
| ls -l ~/work/ || true | |
| ls -l ~/work/nwchem || true | |