Add SOL section with mapping for TIP3P water slipids #2
Workflow file for this run
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| name: Validate info file | |
| permissions: | |
| contents: read | |
| on: | |
| pull_request_target: | |
| types: [opened, synchronize] | |
| paths: | |
| - 'UserData/**' | |
| jobs: | |
| ValidateInfoFile: | |
| if: "${{ github.event.pull_request.head.repo.full_name == 'NMRlipids/UserData' && github.repository == 'NMRlipids/BilayerData' }}" | |
| runs-on: ubuntu-latest | |
| container: | |
| image: nmrlipids/core | |
| options: --user 1001:118 # run container as uid=1001,gid=118 to match the GitHub runner user | |
| env: | |
| FMDL_DATA_PATH: ${{ github.workspace }}/BilayerData | |
| steps: | |
| - name: Checkout BilayerData | |
| uses: actions/checkout@v6 | |
| with: | |
| repository: ${{ github.event.pull_request.head.repo.full_name }} | |
| ref: ${{ github.event.pull_request.head.ref }} | |
| path: BilayerData | |
| persist-credentials: false | |
| - name: Check if info.yml exists | |
| id: check_info | |
| working-directory: BilayerData | |
| shell: bash | |
| run: | | |
| if [ -f "UserData/info.yml" ]; then | |
| echo "found=true" >> $GITHUB_OUTPUT | |
| echo "info.yml found" | |
| else | |
| echo "found=false" >> $GITHUB_OUTPUT | |
| echo "info.yml not found, skipping further steps" | |
| fi | |
| - name: Checkout Databank | |
| if: steps.check_info.outputs.found == 'true' | |
| uses: actions/checkout@v6 | |
| with: | |
| repository: NMRLipids/Databank | |
| ref: main | |
| path: Databank | |
| - name: Run dry run of AddData | |
| if: steps.check_info.outputs.found == 'true' | |
| env: | |
| TQDM_DISABLE: True | |
| working-directory: Databank | |
| run: | | |
| pip install . | |
| python developer/process_info_file.py \ | |
| --info_file_path ../BilayerData/UserData/info.yml --dry-run |