build.yml

name: CI
on: [push, pull_request]

env:
  BUILD_DIR: _build
  XTB_VERSION: 6.5.0

jobs:
  intel-meson-build:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-20.04]
        fc: [ifort]
        cc: [icc]
    env:
      FC: ${{ matrix.fc }}
      CC: ${{ matrix.cc }}
      APT_PACKAGES: >-
        intel-oneapi-compiler-fortran-2023.1.0
        intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2023.1.0
        intel-oneapi-mkl-2023.1.0
        intel-oneapi-mkl-devel-2023.1.0
#      APT_PACKAGES: >-
#        intel-oneapi-compiler-fortran
#        intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
#        intel-oneapi-mkl
#        intel-oneapi-mkl-devel

    steps:
    - name: Checkout code
      uses: actions/checkout@v4

    - name: Setup Python
      uses: actions/setup-python@v4
      with:
        python-version: 3.x

    - name: Add Intel repository
      if: contains(matrix.os, 'ubuntu')
      run: |
        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
        sudo apt-get update

    - name: Install Intel oneAPI compiler
      if: contains(matrix.os, 'ubuntu')
      run: |
        sudo apt-get install ${{ env.APT_PACKAGES }}
        source /opt/intel/oneapi/setvars.sh
        printenv >> $GITHUB_ENV

    - name: Install meson
      run: pip3 install meson==1.2.0 ninja

    - name: Git Sumbodules (including tblite patch)
      run: |
        git submodule update --init
        cd subprojects/tblite
        git apply ../packagefiles/tblite/tblite_patch.patch
        cd ../../

    - name: Configure meson build
      run: meson setup ${{ env.BUILD_DIR }} --prefix=/

    - name: Build project
      run: ninja -C ${{ env.BUILD_DIR }}

    - name: Install package
      run: |
        meson install -C ${{ env.BUILD_DIR }} --no-rebuild
        tar cJvf crest-latest.tar.xz --directory=${{ env.BUILD_DIR }} crest
      env:
        DESTDIR: ${{ env.PWD }}/_dist

    - name: Upload binary
      if: github.event_name == 'push'
      uses: actions/upload-artifact@v2
      with:
        name: crest-latest.tar.xz
        path: crest-latest.tar.xz

    - name: Add crest to path
      run: |
        echo ${{ env.PWD }}/_dist/bin >> $GITHUB_PATH

    - name: Download xtb
      uses: i3h/download-release-asset@v1
      with:
        owner: grimme-lab
        repo: xtb
        tag: v${{ env.XTB_VERSION }}
        file: '/xtb-${{ env.XTB_VERSION }}-linux-x86_64\.tar\.xz/'

    - name: Add xtb to path
      run: |
        tar xvf xtb-*.tar.xz
        echo ${{ env.PWD }}/xtb-${{ env.XTB_VERSION }}/bin >> $GITHUB_PATH

#    - name: Run example 0
#      run: |
#        bash run.sh
#      working-directory: examples/expl-0


  continuous-delivery:
    if: github.event_name == 'push'
    runs-on: ubuntu-latest
    needs:
      - intel-meson-build

    env:
      GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
      RELEASE_TAG: latest
      OUTPUT_INTEL: crest-latest.tar.xz

    steps:
    - uses: actions/checkout@v2

    - name: Install github-release
      run: |
        go install github.com/github-release/github-release@latest
        echo "GOPATH=$(go env GOPATH)" >> $GITHUB_ENV
        echo "$(go env GOPATH)/bin" >> $GITHUB_PATH

    - name: Set environment variables
      run: |
        echo "GITHUB_USER=$( echo ${{ github.repository }} | cut -d/ -f1 )" >> $GITHUB_ENV
        echo "GITHUB_REPO=$( echo ${{ github.repository }} | cut -d/ -f2 )" >> $GITHUB_ENV

    - name: Move/Create continuous tag
      run: |
        git tag --force ${{ env.RELEASE_TAG }} ${{ github.sha }}
        git push --tags --force

    - name: Get Time
      run: echo "TIME=$(date -u '+%Y/%m/%d, %H:%M')" >> $GITHUB_ENV

    - name: Check continuous release status
      run: |
        if ! github-release info -t ${{ env.RELEASE_TAG }} > /dev/null 2>&1; then
          echo "RELEASE_COMMAND=release" >> $GITHUB_ENV
        else
          echo "RELEASE_COMMAND=edit" >> $GITHUB_ENV
        fi

    - name: Setup continuous release
      run: >-
        github-release ${{ env.RELEASE_COMMAND }}
        --tag ${{ env.RELEASE_TAG }}
        --name "Continous release version"
        --description "$DESCRIPTION"
        --pre-release
      env:
        DESCRIPTION: |
          Created on ${{ env.TIME }} UTC by @${{ github.actor }} with commit ${{ github.sha }}.
          This is an automated distribution of the latest CREST version. 
          This version is only minimally tested and may be unstable or even crash. 
          Use with caution!
          https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }}

    - name: Download Artifacts
      uses: actions/download-artifact@v2
      with:
        path: ${{ github.workspace }} # This will download all files

    - name: Create SHA256 checksum
      run: |
        cd ${{ env.OUTPUT_INTEL }}
        sha256sum ${{ env.OUTPUT_INTEL }} > sha256.txt

    - name: Add crest-latest to release tag
      run: >-
        github-release upload
        --tag ${{ env.RELEASE_TAG }}
        --replace
        --name ${{ env.OUTPUT_INTEL }}
        --file ${{ env.OUTPUT_INTEL }}/${{ env.OUTPUT_INTEL }}

    - name: Add SHA256 checksums to release tag
      run: >-
        github-release upload
        --tag ${{ env.RELEASE_TAG }}
        --replace
        --name sha256.txt
        --file ${{ env.OUTPUT_INTEL }}/sha256.txt