NWChem/.github/workflows/github_actions_archs.yml

name: NWChem_CI_archs

on:
  push:
  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-18.04
    strategy:
      matrix:
        include:
          - arch: aarch64
            distro_short: ubuntu
            distro: ubuntu18.04
            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: ubuntu18.04
            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@v2
        with:
          path: |
            ~/cache
          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
      - uses: actions/checkout@v2
        name: Checkout
        with:
          fetch-depth: 40
      - name: tools_checkout
        run: |
          ls -l
          cd src/tools
          ./get-tools-github
          cd ..
          mkdir -p ../bin/LINUX64
          gcc -o ../bin/LINUX64/depend.x config/depend.c
          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="${{ matrix.nwchem_modules }}"
          make USE_INTERNALBLAS=y deps_stamp
          rm -f ../bin/LINUX64/depend.x
      - 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@v2.0.9
        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