Upload Portal: Simulation files from matejkanduc (#444) #222
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| name: Run global analysis methods on simulations | |
| permissions: | |
| contents: write | |
| pull-requests: write | |
| on: | |
| push: | |
| branches: | |
| - main | |
| paths: | |
| - 'Simulations/**' | |
| - 'experiments/**' | |
| workflow_dispatch: | |
| jobs: | |
| GlobalAnalysis: | |
| runs-on: ubuntu-latest | |
| env: | |
| FMDL_DATA_PATH: ${{ github.workspace }}/BilayerData | |
| steps: | |
| - name: Checkout BilayerData | |
| uses: actions/checkout@v7 | |
| with: | |
| path: BilayerData | |
| - name: Check source pull request | |
| id: source-pr | |
| env: | |
| GH_TOKEN: ${{ github.token }} | |
| run: | | |
| if [[ "${{ github.event_name }}" == "workflow_dispatch" ]]; then | |
| echo "skip=false" >> "$GITHUB_OUTPUT" | |
| exit 0 | |
| fi | |
| skip="$( | |
| gh api \ | |
| "repos/${{ github.repository }}/commits/${{ github.sha }}/pulls" \ | |
| --jq 'any(.[]; any(.labels[]?; .name == "GlobAnalysis" or .name == "UpdateID"))' | |
| )" | |
| echo "skip=$skip" >> "$GITHUB_OUTPUT" | |
| - name: Checkout Databank API | |
| if: steps.source-pr.outputs.skip != 'true' | |
| uses: actions/checkout@v7 | |
| with: | |
| repository: NMRLipids/FAIRMD_lipids | |
| ref: main | |
| path: Databank | |
| - name: Compute new data | |
| if: steps.source-pr.outputs.skip != 'true' | |
| env: | |
| TQDM_DISABLE: "True" | |
| working-directory: "Databank" | |
| run: | | |
| pip install . | |
| python developer/run_global_analysis.py | |
| - name: Create Pull Request with simulation updates | |
| if: steps.source-pr.outputs.skip != 'true' | |
| uses: peter-evans/create-pull-request@v8 | |
| with: | |
| token: ${{ secrets.GITHUB_TOKEN }} | |
| commit-message: "Run global analysis methods on simulations (Automated)" | |
| committer: github-actions[bot] <github-actions[bot]@users.noreply.github.com> | |
| author: github-actions[bot] <github-actions[bot]@users.noreply.github.com> | |
| title: Global simulation analysis after simulation addition | |
| branch: analysis/update-sims-${{ github.run_number }}-${{ github.sha }} | |
| base: main | |
| body: | | |
| This PR automatically runs the global analysis scripts: | |
| - match simulations to experiments | |
| - evaluate qualitites | |
| - make ranking tables | |
| Triggered by: ${{ github.event_name }}. | |
| Related to: commit ${{ github.sha }}. | |
| labels: | | |
| AutoPR | |
| GlobAnalysis | |
| path: BilayerData | |