Allow QCG site directed solvation #188
Workflow file for this run
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| 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-2022.2.1 | |
| intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2022.2.1 | |
| intel-oneapi-mkl-2022.2.1 | |
| intel-oneapi-mkl-devel-2022.2.1 | |
| # 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@v2 | |
| - name: Setup Python | |
| uses: actions/setup-python@v1 | |
| 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==0.60.1 ninja | |
| - 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 | |