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Merge pull request #710 from bigbio/dev
Release 1.8.0 - Major changes with quantms-rescoring, openms, qpx
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.github/PULL_REQUEST_TEMPLATE.md

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@@ -8,14 +8,14 @@ These are the most common things requested on pull requests (PRs).
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Remember that PRs should be made against the dev branch, unless you're preparing a pipeline release.
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Learn more about contributing: [CONTRIBUTING.md](https://github.com/bigbio/quantms/tree/master/.github/CONTRIBUTING.md)
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Learn more about contributing: [CONTRIBUTING.md](https://github.com/bigbio/quantms/tree/master/docs/CONTRIBUTING.md)
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-->
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## PR checklist
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- [ ] This comment contains a description of changes (with reason).
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- [ ] If you've fixed a bug or added code that should be tested, add tests!
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- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/bigbio/quantms/tree/master/.github/CONTRIBUTING.md)
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- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/bigbio/quantms/tree/master/docs/CONTRIBUTING.md)
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- [ ] If necessary, also make a PR on the bigbio/quantms _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository.
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- [ ] Make sure your code lints (`nf-core pipelines lint`).
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- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir <OUTDIR>`).

.github/actions/get-shards/action.yml

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using: "composite"
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steps:
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- name: Install nf-test
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uses: nf-core/setup-nf-test@v1
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uses: nf-core/setup-nf-test@4069fbbaabe94c08faba4ad261bfa88225ba133f # v2
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with:
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version: ${{ env.NFT_VER }}
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- name: Get number of shards

.github/actions/nf-test/action.yml

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using: "composite"
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steps:
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- name: Setup Nextflow
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uses: nf-core/setup-nextflow@v2
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uses: nf-core/setup-nextflow@b4ec1bc7c16a94435159de94a05253542fddf6ef # v3
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with:
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version: "${{ env.NXF_VERSION }}"
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- name: Set up Python
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uses: actions/setup-python@e797f83bcb11b83ae66e0230d6156d7c80228e7c # v6
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uses: actions/setup-python@a309ff8b426b58ec0e2a45f0f869d46889d02405 # v6
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with:
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python-version: "3.14"
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- name: Install nf-test
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uses: nf-core/setup-nf-test@v1
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uses: nf-core/setup-nf-test@4069fbbaabe94c08faba4ad261bfa88225ba133f # v2
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with:
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version: "${{ env.NFT_VER }}"
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install-pdiff: true
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- name: Setup apptainer
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if: contains(inputs.profile, 'singularity')
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uses: eWaterCycle/setup-apptainer@main
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uses: eWaterCycle/setup-apptainer@3f706d898c9db585b1d741b4692e66755f3a1b40 # v2
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- name: Set up Singularity
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if: contains(inputs.profile, 'singularity')
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- name: Conda setup
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if: contains(inputs.profile, 'conda')
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uses: conda-incubator/setup-miniconda@505e6394dae86d6a5c7fbb6e3fb8938e3e863830 # v3
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uses: conda-incubator/setup-miniconda@8ee1f361103df19b6f8c8655fd3967a8ecb162d5 # v4
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with:
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auto-update-conda: true
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conda-solver: libmamba

.github/skills/sdrf/SKILL.md

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.github/workflows/branch.yml

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# NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets
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- name: Post PR comment
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if: failure()
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uses: mshick/add-pr-comment@b8f338c590a895d50bcbfa6c5859251edc8952fc # v2
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uses: mshick/add-pr-comment@8e4927817251f1ff60c001f04568532b38e0b4a0 # v3
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with:
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message: |
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## This PR is against the `${{github.event.pull_request.base.ref}}` branch :x:

.github/workflows/ci.yml

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fail-fast: false
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matrix:
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NXF_VER:
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- "25.04.0"
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- "25.10.4"
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test_profile:
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[
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"test_lfq",
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"test_dia",
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"test_localize",
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"test_tmt",
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"test_dda_id_alphapeptdeep",

.github/workflows/clean-up.yml

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issues: write
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pull-requests: write
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steps:
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- uses: actions/stale@5f858e3efba33a5ca4407a664cc011ad407f2008 # v10
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- uses: actions/stale@b5d41d4e1d5dceea10e7104786b73624c18a190f # v10
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with:
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stale-issue-message: "This issue has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment otherwise this issue will be closed in 20 days."
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stale-pr-message: "This PR has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment if it is still useful."

.github/workflows/diann_private.yml

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name: Test successful pipeline download with 'nf-core pipelines download'
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# Run the workflow when:
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# - dispatched manually
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# - when a PR is opened or reopened to main/master branch
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# - the head branch of the pull request is updated, i.e. if fixes for a release are pushed last minute to dev.
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on:
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workflow_dispatch:
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inputs:
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testbranch:
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description: "The specific branch you wish to utilize for the test execution of nf-core pipelines download."
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required: true
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default: "dev"
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pull_request:
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branches:
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- main
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- master
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env:
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NXF_ANSI_LOG: false
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jobs:
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configure:
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runs-on: ubuntu-latest
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outputs:
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REPO_LOWERCASE: ${{ steps.get_repo_properties.outputs.REPO_LOWERCASE }}
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REPOTITLE_LOWERCASE: ${{ steps.get_repo_properties.outputs.REPOTITLE_LOWERCASE }}
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REPO_BRANCH: ${{ steps.get_repo_properties.outputs.REPO_BRANCH }}
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steps:
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- name: Get the repository name and current branch
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id: get_repo_properties
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run: |
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echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> "$GITHUB_OUTPUT"
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echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> "$GITHUB_OUTPUT"
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echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> "$GITHUB_OUTPUT"
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download:
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runs-on: ubuntu-latest
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needs: configure
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steps:
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- name: Check out pipeline code
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uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6
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- name: Install Nextflow
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uses: nf-core/setup-nextflow@b4ec1bc7c16a94435159de94a05253542fddf6ef # v3
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- name: Disk space cleanup
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uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1
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- uses: actions/setup-python@a309ff8b426b58ec0e2a45f0f869d46889d02405 # v6
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with:
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python-version: "3.14"
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architecture: "x64"
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- name: Setup Apptainer
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uses: eWaterCycle/setup-apptainer@4bb22c52d4f63406c49e94c804632975787312b3 # v2.0.0
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with:
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apptainer-version: 1.3.4
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- name: Read .nf-core.yml
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id: read_yml
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run: |
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echo "nf_core_version=$(yq '.nf_core_version' ${{ github.workspace }}/.nf-core.yml)" >> "$GITHUB_OUTPUT"
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- name: Install dependencies
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run: |
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python -m pip install --upgrade pip
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pip install nf-core==${{ steps.read_yml.outputs['nf_core_version'] }}
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- name: Make a cache directory for the container images
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run: |
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mkdir -p ./singularity_container_images
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- name: Download the pipeline
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env:
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NXF_SINGULARITY_CACHEDIR: ./singularity_container_images
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run: |
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nf-core pipelines download ${{ needs.configure.outputs.REPO_LOWERCASE }} \
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--revision ${{ needs.configure.outputs.REPO_BRANCH }} \
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--outdir ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }} \
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--compress "none" \
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--container-system 'singularity' \
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--container-library "quay.io" -l "docker.io" -l "community.wave.seqera.io/library/" \
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--container-cache-utilisation 'amend' \
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--download-configuration 'yes'
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- name: Inspect download
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run: tree ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }}
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- name: Inspect container images
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run: tree ./singularity_container_images | tee ./container_initial
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- name: Count the downloaded number of container images
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id: count_initial
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run: |
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image_count=$(ls -1 ./singularity_container_images | wc -l | xargs)
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echo "Initial container image count: $image_count"
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echo "IMAGE_COUNT_INITIAL=$image_count" >> "$GITHUB_OUTPUT"
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- name: Run the downloaded pipeline (stub)
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id: stub_run_pipeline
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continue-on-error: true
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env:
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NXF_SINGULARITY_CACHEDIR: ./singularity_container_images
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NXF_SINGULARITY_HOME_MOUNT: true
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run: nextflow run ./${{needs.configure.outputs.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ needs.configure.outputs.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results
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- name: Run the downloaded pipeline (stub run not supported)
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id: run_pipeline
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if: ${{ steps.stub_run_pipeline.outcome == 'failure' }}
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env:
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NXF_SINGULARITY_CACHEDIR: ./singularity_container_images
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NXF_SINGULARITY_HOME_MOUNT: true
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run: nextflow run ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ needs.configure.outputs.REPO_BRANCH }}) -profile test,singularity --outdir ./results
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- name: Count the downloaded number of container images
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id: count_afterwards
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run: |
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image_count=$(ls -1 ./singularity_container_images | wc -l | xargs)
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echo "Post-pipeline run container image count: $image_count"
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echo "IMAGE_COUNT_AFTER=$image_count" >> "$GITHUB_OUTPUT"
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- name: Compare container image counts
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id: count_comparison
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run: |
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if [ "${{ steps.count_initial.outputs.IMAGE_COUNT_INITIAL }}" -ne "${{ steps.count_afterwards.outputs.IMAGE_COUNT_AFTER }}" ]; then
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initial_count=${{ steps.count_initial.outputs.IMAGE_COUNT_INITIAL }}
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final_count=${{ steps.count_afterwards.outputs.IMAGE_COUNT_AFTER }}
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difference=$((final_count - initial_count))
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echo "$difference additional container images were \n downloaded at runtime . The pipeline has no support for offline runs!"
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tree ./singularity_container_images > ./container_afterwards
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diff ./container_initial ./container_afterwards
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exit 1
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else
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echo "The pipeline can be downloaded successfully!"
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fi
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- name: Upload Nextflow logfile for debugging purposes
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uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7
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with:
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name: nextflow_logfile.txt
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path: .nextflow.log*
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include-hidden-files: true

.github/workflows/extended_ci.yml

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fail-fast: false
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matrix:
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NXF_VER:
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- "25.04.0"
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- "25.10.4"
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- "latest-everything"
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test_profile:
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[
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"test_lfq",
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"test_dia",
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"test_localize",
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"test_tmt",
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"test_dda_id_alphapeptdeep",
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"test_dda_id_fine_tuning",
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"test_dda_id_ms2pip",
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"test_tmt_corr",
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]
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exec_profile: ["docker"]
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env:
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NXF_ANSI_LOG: false
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CAPSULE_LOG: none
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TEST_PROFILE: ${{ matrix.test_profile }}
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EXEC_PROFILE: docker
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EXEC_PROFILE: ${{ matrix.exec_profile }}
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steps:
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- name: Checkout repository
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fail-fast: false
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matrix:
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NXF_VER:
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- "25.04.0"
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- "25.10.4"
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- "latest-everything"
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test_profile:
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[
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"test_lfq",
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"test_dia",
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"test_localize",
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"test_tmt",
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"test_dda_id_ms2pip",
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"test_dda_id_alphapeptdeep",
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"test_tmt_corr",
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"test_dda_id_fine_tuning",
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]
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exec_profile: ["singularity"]
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env:
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NXF_ANSI_LOG: false
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CAPSULE_LOG: none
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TEST_PROFILE: ${{ matrix.test_profile }}
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EXEC_PROFILE: singularity
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EXEC_PROFILE: ${{ matrix.exec_profile }}
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steps:
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- name: Check out pipeline code
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uses: actions/checkout@v4

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