Add dataset 39098 #150
Workflow file for this run
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| name: Preprocessing | |
| on: | |
| pull_request_target: | |
| # (re)opened PR or new commit in fork | |
| types: [ opened, synchronize, reopened ] | |
| paths: | |
| - 'raw_data/**' | |
| - 'processed_data/**' | |
| jobs: | |
| preprocess: | |
| name: Preprocess raw data | |
| runs-on: ubuntu-latest | |
| container: | |
| image: ghcr.io/${{ github.repository_owner }}/repo_rt_preprocessing:latest | |
| env: | |
| RENV_PATHS_LIBRARY: '/renv/library' | |
| defaults: | |
| run: | |
| shell: bash | |
| steps: | |
| - name: Checkout fork repository | |
| uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: 0 | |
| repository: ${{github.event.pull_request.head.repo.full_name}} | |
| ref: ${{ github.head_ref }} | |
| lfs: true | |
| - name: Get changed files | |
| id: files | |
| uses: Ana06/[email protected] | |
| - name: Get new/changed datasets | |
| id: filesfolders | |
| shell: bash {0} | |
| run: echo "files=$(for f in ${{ steps.files.outputs.added_modified_renamed }}; do basename $(dirname $f); done | grep -E '^[0-9]+$' | sort | uniq | tr '\n' ' ')" >> $GITHUB_OUTPUT | |
| - name: List all added files | |
| run: | | |
| for f in ${{ steps.filesfolders.outputs.files }}; do | |
| ls -lh raw_data/$f | |
| done | |
| - name: Standardize compounds | |
| run: Rscript scripts/R_ci/compounds_standardize.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Compounds classyfire classes | |
| run: Rscript scripts/R_ci/compounds_classyfire.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Compounds descriptors | |
| run: Rscript scripts/R_ci/compounds_descriptors.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Compounds fingerprints | |
| run: Rscript scripts/R_ci/compounds_fingerprints.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Metadata standardization | |
| run: Rscript scripts/R_ci/metadata_standardize.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Generate dataset reports | |
| run: Rscript scripts/R_ci/compounds_overview.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Verify that required files are present | |
| run: Rscript scripts/R_ci/files_complete.R ${{ steps.filesfolders.outputs.files }} | |
| - name: Update overview table of all datasets | |
| run: python3 scripts/Python/datasets_overview.py | |
| continue-on-error: true | |
| - name: QSPR-based validation | |
| run: python3 scripts/Python/validation_qspr.py ${{ steps.filesfolders.outputs.files }} | |
| continue-on-error: true | |
| - name: Retention order-based validation for datasets with nominally identical setups | |
| run: python3 scripts/Python/validation_order.py --mode same_condition ${{ steps.filesfolders.outputs.files }} | |
| continue-on-error: true | |
| - name: Retention order-based validation for datasets of systematic measurements | |
| run: python3 scripts/Python/validation_order.py --mode systematic ${{ steps.filesfolders.outputs.files }} | |
| continue-on-error: true | |
| - name: Commit preprocessing | |
| run: | | |
| git config --global user.email '[email protected]' | |
| git config --global user.name 'Github Actions' | |
| # because of dockerized environment, git will otherwise complain about "dubious ownership of directory" | |
| git config --global safe.directory '*' | |
| # Use LFS storage of main repository: no push access to fork LFS storage | |
| # TODO: change once repository is moved | |
| git config lfs.url 'https://github.com/f-kretschmer/pr_test_repo.git/info/lfs' | |
| git add processed_data raw_data | |
| git commit -m "Preprocessing ${{ steps.filesfolders.outputs.files }}" | |
| git lfs push origin HEAD # first push LFS, otherwise failure because of lfs.url | |
| git push origin HEAD | |
| - name: Add comment with report to PR | |
| uses: actions/github-script@v6 | |
| with: | |
| script: | | |
| github.rest.issues.createComment({ | |
| issue_number: context.issue.number, | |
| owner: context.repo.owner, | |
| repo: context.repo.repo, | |
| body: (await exec.getExecOutput('python3 scripts/Python/report.py', '${{ steps.filesfolders.outputs.files }}'.trim().split(' '))).stdout | |
| }) | |
| continue-on-error: true | |
| - name: Label as successfully preprocessed | |
| if: ${{ success() }} | |
| uses: andymckay/labeler@master | |
| with: | |
| add-labels: "preprocessing successful" | |
| remove-labels: "preprocessing failed" | |
| - name: Debug with tmate on failure | |
| if: ${{ failure() }} | |
| uses: mxschmitt/action-tmate@v3 | |
| - name: Label as failed | |
| if: ${{ failure() }} | |
| uses: andymckay/labeler@master | |
| with: | |
| add-labels: "preprocessing failed" | |
| remove-labels: "preprocessing successful" |