Turn off symmetry factor racemization, update dependencies, remove autochem dependency #4
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| name: release | |
| on: | |
| pull_request_target: | |
| types: [closed] | |
| permissions: | |
| contents: write | |
| jobs: | |
| release: | |
| if: > | |
| github.event.pull_request.merged == true && ( | |
| contains(github.event.pull_request.labels.*.name, 'release:patch') || | |
| contains(github.event.pull_request.labels.*.name, 'release:major') | |
| ) | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: true | |
| defaults: | |
| run: | |
| working-directory: mechdriver | |
| steps: | |
| # 1. Checkout the repositories | |
| - name: Checkout merged mechdriver | |
| uses: actions/checkout@v4 | |
| with: | |
| ref: ${{ github.event.pull_request.base.ref }} | |
| fetch-depth: 0 | |
| path: mechdriver | |
| - name: Checkout autochem | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: Auto-Mech/autochem | |
| path: autochem | |
| - name: Checkout autoio | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: Auto-Mech/autoio | |
| path: autoio | |
| - name: Checkout autofile | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: Auto-Mech/autofile | |
| path: autofile | |
| - name: Checkout mechanalyzer | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: Auto-Mech/mechanalyzer | |
| path: mechanalyzer | |
| # 2. Setup environment | |
| - name: Set up Pixi | |
| uses: prefix-dev/setup-pixi@v0.9.3 | |
| with: | |
| environments: build | |
| locked: false | |
| manifest-path: mechdriver | |
| - name: Fetch bot identity | |
| id: bot | |
| uses: raven-actions/bot-details@v1 | |
| - name: Configure git for committing | |
| run: | | |
| git config user.name "${{ steps.bot.outputs.name }}" | |
| git config user.email "${{ steps.bot.outputs.email }}" | |
| # 3. Bump version | |
| - name: Bump version (patch) | |
| if: contains(github.event.pull_request.labels.*.name, 'release:patch') | |
| run: pixi run -e build bumpver update --patch | |
| - name: Bump version (major) | |
| if: contains(github.event.pull_request.labels.*.name, 'release:major') | |
| run: pixi run -e build bumpver update --major | |
| - name: Get version | |
| id: version | |
| run: | | |
| echo "tag=$(pixi run current-version)" >> "$GITHUB_OUTPUT" | |
| # 4. Build and upload conda package | |
| - name: Build | |
| run: | | |
| pixi build | |
| - name: Upload | |
| run: | | |
| pixi run -e build upload | |
| env: | |
| ANACONDA_API_KEY: ${{ secrets.ANACONDA_API_KEY }} | |
| # 5. Create release | |
| - name: Create GitHub Release | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| tag_name: ${{ steps.version.outputs.tag }} |