name: NWChem_CI

on:
  push:
    paths-ignore:
      - .gitlab-ci.yml
  pull_request:
  release:
  schedule:
    - cron: '0 0 * * SUN'
  repository_dispatch:
    types: [backend_automation]
  workflow_dispatch:
jobs:
  build:
    if: |
      github.event_name == 'schedule' ||
      (!contains(github.event.head_commit.message, 'ci skip'))
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        blas: [build_openblas]
        blas_size: [8]
        os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm]
        experimental: [false]
        mpi_impl:
          - openmpi
          - mpich
        armci_network:
          - MPI-TS
        xcode_version:
          - 13.2.1
        nwchem_modules:
          - "tinyqmpw python"
          - "qmandpw qmd"
          - "tce"
        fc:
          - gfortran
        exclude:
          - os: macos-latest
            mpi_impl: mpich
        include:
          - os: ubuntu-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "nwdft driver solvation"
            fc: gfortran
            cc: gcc
            blas: "libopenblas64-openmp-dev"
            blas_size: 8
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "xtb qmd driver solvation"
            fc: gfortran-9
            blas: "build_openblas"
            build_plumed: 1
            use_openmp: 2
            use_tblite: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "xtb driver solvation"
            fc: gfortran-11
            cc: gcc-11
            blas: "build_openblas"
            blas_size: 4
            use_openmp: 2
            use_tblite: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "xtb driver solvation"
            fc: gfortran-9
            blas: "build_openblas"
            use_openmp: 2
            use_tblite: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: intel
            armci_network: MPI-TS
            nwchem_modules: "xtb driver solvation"
            fc: ifx
            blas: "build_openblas"
            blas_size: 4
            use_openmp: 2
            use_tblite: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: intel
            armci_network: MPI-TS
            nwchem_modules: "xtb driver solvation"
            fc: ifx
            use_openmp: 2
            use_tblite: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "xtb driver solvation"
            fc: nvfortran
            use_openmp: 2
            use_tblite: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: ARMCI
            nwchem_modules: "all"
            fc: gfortran
            blas: "build_openblas"
          - os: ubuntu-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: GA_DEBIAN
            nwchem_modules: "all python"
            blas: "libopenblas-pthread-dev"
            fc: gfortran
            blas_size: 4
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "all"
            fc: gfortran
            blas: "internal"
            blas_size: 4
            use_peigs: 1
          - os: ubuntu-latest
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "all"
            fc: gfortran
            blas: "internal"
            blas_size: 4
            use_peigs: 1
          - os: ubuntu-22.04
            experimental: false
            mpi_impl: mpich
            armci_network: MPI-PR
            nwchem_modules: "tinyqmpw python"
            fc: gfortran-11
            cc: gcc-11
          - os: ubuntu-latest
            experimental: false
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "tce"
            fc: gfortran-11
            cc: gcc-11
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "nwdft solvation driver"
            fc: gfortran
            cc: gcc
            use_libxc: -1
            blas: "internal"
            use_peigs: 1
            blas_size: 8
          - os: ubuntu-latest
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "qmandpw qmd"
            fc: gfortran-11
            cc: gcc-11
            use_libxc: -1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw python"
            fc: amdflang
            cc: amdclang
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "tce"
            fc: amdflang
            cc: amdclang
          - os: ubuntu-latest
            experimental: true
            mpi_impl: intel
            armci_network: MPI-PR
            nwchem_modules: "tinyqmpw python"
            fc: ifx
            use_openmp: 2
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: build_mpich
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw python"
            fc: nvfortran
            cc: gcc
          - os: ubuntu-latest
            experimental: true
            mpi_impl: intel
            armci_network: SOCKETS
            nwchem_modules: "tce"
            fc: ifx
            use_openmp: 2
          - os: ubuntu-latest
            experimental: true
            mpi_impl: intel
            armci_network: MPI-PR
            nwchem_modules: "tinyqmpw python"
            fc: ifx
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: intel
            armci_network: MPI-PR
            nwchem_modules: "tinyqmpw python"
            fc: ifx
            use_openmp: 2
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: intel
            armci_network: SOCKETS
            nwchem_modules: "tce"
            fc: ifx
            use_openmp: 2
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: gfortran
            cc: gcc
            use_libxc: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: intel
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: ifx
            cc: icx
            use_libxc: 1
          - os: macos-latest
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "all"
            fc: flang
            blas: "build_openblas"
            blas_size: 8
          - os: macos-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: gfortran-13
            cc: gcc
            use_libxc: 1
            xcode_version: 15.3
          - os: macos-15
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw python"
            fc: gfortran-14
            use_libxc: 1
            xcode_version: 15.2
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-PT
            nwchem_modules: "nwdft solvation driver"
            fc: gfortran-10
            cc: gcc-10
            use_simint: 1
          - os: ubuntu-latest
            experimental: true
            mpi_impl: build_mpich
            armci_network: MPI-TS
            nwchem_modules: "nwdft solvation driver"
            fc: nvfortran
            cc: gcc
            use_simint: 1
          - os: ubuntu-latest
            experimental: true
            mpi_impl: intel
            armci_network: MPI-TS
            nwchem_modules: "nwdft solvation driver"
            fc: ifx
            cc: icx
            use_simint: 1
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-PR
            nwchem_modules: "tinyqmpw python"
            fc: gfortran-10
            cc: gcc-10
            use_libxc: 1
          - os: macos-15
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-PR
            nwchem_modules: "qmandpw qmd"
            fc: gfortran-13
            xcode_version: 15.0.1
          - os: macos-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-PR
            nwchem_modules: "tce"
            fc: gfortran-12
            cc: gcc-12
            xcode_version: 15.4
          - os: macos-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw python"
            fc: gfortran-14
            cc: gcc-14
            xcode_version: 15.4
          - os: macos-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: gfortran-14
            blas: "accelerate"
            blas_size: 4
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "qmandpw qmd"
            fc: gfortran-10
            cc: gcc-10
            use_openmp: 2
            blas: "build_openblas"
          - os: ubuntu-latest
            experimental: true
            mpi_impl: intel
            armci_network: MPI-TS
            nwchem_modules: "qmandpw qmd"
            fc: ifx
            use_openmp: 2
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "qmandpw qmd"
            fc: nvfortran
            cc: gcc
            use_openmp: 2
          - os: ubuntu-22.04
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
            fc: nvfortran
            cc: gcc
          - os: ubuntu-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
            fc: gfortran
            cc: gcc
          - os: ubuntu-latest
            experimental: true
            mpi_impl: intel
            armci_network: MPI-TS
            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
            fc: ifx
          - os: ubuntu-latest
            experimental: true
            mpi_impl: build_mpich
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: flang-20
          - os: ubuntu-latest
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: flang-new-19
          - os: ubuntu-latest
            experimental: true
            mpi_impl: mpich
            armci_network: MPI-TS
            nwchem_modules: "tinyqmpw"
            fc: flang-new-18
          - os: ubuntu-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "nwdft driver solvation"
            fc: gfortran
            cc: gcc
            blas: "libopenblas64-pthread-dev"
            blas_size: 8
          - os: macos-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "nwdft driver solvation"
            fc: gfortran
            cc: gcc
            blas: "brew_openblas"
            blas_size: 4
          - os: macos-latest
            experimental: true
            mpi_impl: openmpi
            armci_network: MPI-TS
            nwchem_modules: "all"
            fc: gfortran-15
            cc: gcc-15
            blas: "build_openblas"
            blas_size: 8
      fail-fast: false
    env:
      MPI_IMPL: ${{ matrix.mpi_impl }}
      ARMCI_NETWORK: ${{ matrix.armci_network }}
      NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
      USE_PEIGS: ${{ matrix.use_peigs }}
      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: 4
      SIMINT_MAXAM: 4
      BLAS_ENV: ${{ matrix.blas }}
      BLAS_SIZE: ${{ matrix.blas_size }}
      USE_OPENMP: ${{ matrix.use_openmp }}
      XCODE_VERSION: ${{ matrix.xcode_version }}
    continue-on-error: ${{ matrix.experimental }}
    steps:
      - name: pkg cleanup
        run: |
          df -h
          if [[ $(uname -s) == "Linux" ]]; then
          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
          sudo apt-get purge -y firefox || true
          sudo apt-get purge -y microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox || true
          sudo apt-get purge -y azure-cli || tru
          sudo apt-get purge -y google-cloud-cli|| true
          sudo apt-get purge -y temurin-*jdk openjdk-*
          sudo apt-get purge -y llvm-*-dev
          sudo apt-get -y clean
          sudo apt-get autoremove -y
          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
          df -h
          fi
        shell: bash
      - name: Checkout code
        uses: actions/checkout@v7
        with:
          show-progress:
          fetch-depth: 200
      - name: Install Python
        uses: actions/setup-python@v7
        with:
          python-version: "3.12"
      - name: Get Instruction
        id: get-simd
        run: |
          ./travis/cpuinfo.sh
          echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV
          echo "microarch=$(cat /tmp/microarch_$(id -u).txt)" >> $GITHUB_ENV
          if [[ ! -z $USE_OPENMP ]]; then
          echo "openmp=-openmp$USE_OPENMP" >> $GITHUB_ENV
          fi
        shell: bash
      - name: Setup cache
        id: setup-cache
        uses: actions/cache@v6
        with:
          path: |
            ~/cache
          key: ${{ matrix.os }}-${{ 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.openmp }}${{ env.simd }}${{ env.microarch}}-nwchemcache-v003
      - name: build environment
        run: |
          pwd
          ls -lart
          ./travis/build_env.sh
      - name: fetch cache
        if: steps.setup-cache.outputs.cache-hit == 'true'
        run: |
          ./travis/cache_fetch.sh
      - name: get external files
        if: steps.setup-cache.outputs.cache-hit != 'true'
        run: |
          mkdir -p ~/cache
          NWCHEM_TOP=$(pwd) ./contrib/getfiles.nwchem ~/cache
      - name: compile
        id: compile
        run: |
          cc -v
          ./travis/config_nwchem.sh
          ./travis/compile_nwchem.sh
      - name: Check compilation result
        if: ${{ failure() }}
        run: |
          ./travis/compile_check.sh
      - name: store cache
        if: ${{ (steps.setup-cache.outputs.cache-hit != 'true') }}
        run: |
          ./travis/cache_store.sh
      - name: qa_test
        id: qa_test
        if: steps.compile.conclusion == 'success'
        run: |
          if [[ $FC != 'nvfortran' && ${{ env.microarch}} != 'Zen4' ]]; then
          ./travis/run_qas.sh
          fi
      - name: Check if QA testing has failed
        if: ${{ failure() &&  steps.qa_test.outcome == 'failure' }}
        run: |
          ./travis/check_qas.sh