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Co-authored-by: jpfeuffer <8102638+jpfeuffer@users.noreply.github.com>
…tion Co-authored-by: jpfeuffer <8102638+jpfeuffer@users.noreply.github.com>
Co-authored-by: jpfeuffer <8102638+jpfeuffer@users.noreply.github.com>
Co-authored-by: jpfeuffer <8102638+jpfeuffer@users.noreply.github.com>
Co-authored-by: jpfeuffer <8102638+jpfeuffer@users.noreply.github.com>
Bump version to new release cycle. Add SDRF agent skill
…tandard Enable ext.args support in GENERATE_CFG module
strict syntax
…nput Deprecate OpenMS experimental design format, enforce SDRF-only input
remove consensusid and move to parquet
update onsite
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…d psm_fdr_control; update dda_id and id subworkflows
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Pull request overview
Release 1.8.0 updates the quantms Nextflow pipeline to a new processing model (parquet-centric / updated OpenMS tooling), removes DIA-NN + MSstats post-processing from the codebase, and refreshes nf-core template and CI/linting to newer versions.
Changes:
- Refactor LFQ/TMT workflows to use updated OpenMS components (e.g., IsobaricWorkflow, QPX outputs) and parquet-based ID handling.
- Remove DIA-NN workflow + MSstats post-processing modules/scripts; update configs, docs, and citations accordingly.
- Update nf-core template components (MultiQC, schema plugin, utils), test datasets URLs, and CI/linting tooling.
Reviewed changes
Copilot reviewed 188 out of 202 changed files in this pull request and generated 11 comments.
Show a summary per file
| File | Description |
|---|---|
| workflows/tmt.nf | Refactor TMT workflow to IsobaricWorkflow + converter |
| workflows/lfq.nf | Remove MSstats post step; adjust versions + outputs |
| tests/nextflow.config | Point tests to bigbio/quantms-test-datasets |
| tests/default.nf.test | Snapshot inputs renamed (stable path vs content) |
| subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow.config | Bump nf-schema plugin version |
| subworkflows/nf-core/utils_nfschema_plugin/main.nf | Avoid treating --help true as help string |
| subworkflows/nf-core/utils_nfcore_pipeline/tests/main.nf.test.snap | Add snapshot for utils_nfcore_pipeline tests |
| subworkflows/nf-core/utils_nfcore_pipeline/tests/main.nf.test | Add nf-test coverage for utils_nfcore_pipeline |
| subworkflows/nf-core/utils_nfcore_pipeline/main.nf | Fix emit syntax; remove IM notification helper |
| subworkflows/local/utils_nfcore_quantms_pipeline/main.nf | Remove hook_url notification; add removed-param guard |
| subworkflows/local/psm_rescoring/main.nf | Simplify rescoring to per-file Percolator only |
| subworkflows/local/psm_fdr_control/meta.yml | Remove obsolete subworkflow metadata |
| subworkflows/local/psm_fdr_control/main.nf | Remove obsolete PSM FDR control subworkflow |
| subworkflows/local/protein_quant/meta.yml | Remove obsolete protein quant subworkflow metadata |
| subworkflows/local/protein_quant/main.nf | Remove obsolete protein quant subworkflow |
| subworkflows/local/protein_inference/meta.yml | Remove obsolete protein inference metadata |
| subworkflows/local/protein_inference/main.nf | Remove obsolete protein inference subworkflow |
| subworkflows/local/phospho_scoring/main.nf | Simplify onsite call; remove score switching branch |
| subworkflows/local/input_check/meta.yml | Remove is_sdrf output from contract |
| subworkflows/local/input_check/main.nf | Treat all inputs as SDRF; delegate to samplesheet_check |
| subworkflows/local/id/meta.yml | Remove consensusid/psm_fdr_control components |
| subworkflows/local/id/main.nf | Remove ConsensusID/PSM_FDR_CONTROL path; wire to rescoring |
| subworkflows/local/file_preparation/main.nf | Improve .d handling, optional stats, Nextflow 26 style |
| subworkflows/local/feature_mapper/meta.yml | Remove obsolete subworkflow metadata |
| subworkflows/local/feature_mapper/main.nf | Remove obsolete feature mapper subworkflow |
| subworkflows/local/dda_id/meta.yml | Update declared components (remove removed steps) |
| subworkflows/local/create_input_channel/meta.yml | Remove DIA channel output from contract |
| modules/nf-core/multiqc/tests/nextflow.config | Set MultiQC args for tests |
| modules/nf-core/multiqc/main.nf | Update MultiQC container/version + tuple IO changes |
| modules/nf-core/multiqc/environment.yml | Bump MultiQC conda package to 1.34 |
| modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap | Remove deprecated module tests snapshot |
| modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test | Remove deprecated module tests |
| modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py | Remove deprecated module template |
| modules/nf-core/custom/dumpsoftwareversions/meta.yml | Remove deprecated module metadata |
| modules/nf-core/custom/dumpsoftwareversions/main.nf | Remove deprecated dumpsoftwareversions module |
| modules/nf-core/custom/dumpsoftwareversions/environment.yml | Remove deprecated module env |
| modules/local/utils/tdf2mzml/main.nf | Improve rename logic; pass args; avoid same-file rename |
| modules/local/utils/spectrum_features/meta.yml | Update ID format to idparquet |
| modules/local/utils/spectrum_features/main.nf | Update quantms-rescoring image + idparquet interface |
| modules/local/utils/psm_conversion/meta.yml | Remove obsolete psm conversion module metadata |
| modules/local/utils/psm_conversion/main.nf | Remove obsolete psm conversion module |
| modules/local/utils/psm_clean/meta.yml | Update ID format to idparquet |
| modules/local/utils/psm_clean/main.nf | Update container + idparquet interface (cleaning) |
| modules/local/utils/mzml_statistics/main.nf | Bump quantms-utils; pass ext.args |
| modules/local/utils/msrescore_fine_tuning/meta.yml | Update ID format to idparquet |
| modules/local/utils/msrescore_fine_tuning/main.nf | Update container + idparquet interface (fine tuning) |
| modules/local/utils/msrescore_features/meta.yml | Update ID format to idparquet |
| modules/local/utils/msrescore_features/main.nf | Update container + idparquet interface (features) |
| modules/local/utils/extract_sample/meta.yml | Remove obsolete extract sample module metadata |
| modules/local/utils/extract_sample/main.nf | Remove obsolete extract sample module |
| modules/local/utils/decompress_dotd/main.nf | Fix executor check; chmod fix; robust .d rename |
| modules/local/samplesheet_check/meta.yml | Update input/output patterns for SDRF normalization |
| modules/local/samplesheet_check/main.nf | Normalize to *.sdrf.tsv; CSV->TSV conversion; add args |
| modules/local/preprocess_expdesign/main.nf | Bump quantms-utils container |
| modules/local/openms/sage/meta.yml | Update output to idparquet |
| modules/local/openms/sage/main.nf | Update OpenMS image + idparquet output; cleanup |
| modules/local/openms/proteomicslfq/meta.yml | Update ID input to idparquet; remove triqler output |
| modules/local/openms/proteomicslfq/main.nf | Add qpx output; add seeding algorithm param; idparquet |
| modules/local/openms/protein_quantifier/meta.yml | Remove obsolete protein_quantifier module metadata |
| modules/local/openms/protein_quantifier/main.nf | Remove obsolete protein_quantifier module |
| modules/local/openms/protein_inference_generic/meta.yml | Remove obsolete protein inference module metadata |
| modules/local/openms/protein_inference_generic/main.nf | Remove obsolete protein inference module |
| modules/local/openms/protein_inference_epifany/meta.yml | Remove obsolete epifany module metadata |
| modules/local/openms/protein_inference_epifany/main.nf | Remove obsolete epifany module |
| modules/local/openms/percolator/meta.yml | Update input ID format to idparquet |
| modules/local/openms/percolator/main.nf | Update OpenMS image + idparquet output; set score:fdr |
| modules/local/openms/openms_peak_picker/main.nf | Fix inmemory option typo |
| modules/local/openms/mzml_indexing/main.nf | Pass ext.args into FileConverter |
| modules/local/openms/msgf/meta.yml | Update output ID format to idparquet |
| modules/local/openms/msgf/main.nf | Update OpenMS image + idparquet output; env detection |
| modules/local/openms/luciphor/meta.yml | Remove obsolete luciphor module metadata |
| modules/local/openms/luciphor/main.nf | Remove obsolete luciphor module |
| modules/local/openms/isobaric_workflow/meta.yml | Add new module metadata (currently malformed) |
| modules/local/openms/isobaric_workflow/main.nf | New IsobaricWorkflow module wrapper |
| modules/local/openms/isobaric_analyzer/meta.yml | Remove obsolete isobaric_analyzer metadata |
| modules/local/openms/isobaric_analyzer/main.nf | Remove obsolete isobaric_analyzer module |
| modules/local/openms/index_peptides/meta.yml | Update ID format to idparquet |
| modules/local/openms/index_peptides/main.nf | Update output ID format to idparquet |
| modules/local/openms/id_score_switcher/meta.yml | Remove obsolete id_score_switcher metadata |
| modules/local/openms/id_score_switcher/main.nf | Remove obsolete id_score_switcher module |
| modules/local/openms/id_ripper/meta.yml | Remove obsolete id_ripper metadata |
| modules/local/openms/id_ripper/main.nf | Remove obsolete id_ripper module |
| modules/local/openms/id_merger/main.nf | Update merged output to idparquet; simplify prefix logic |
| modules/local/openms/id_mapper/meta.yml | Remove obsolete id_mapper metadata |
| modules/local/openms/id_mapper/main.nf | Remove obsolete id_mapper module |
| modules/local/openms/id_filter/meta.yml | Remove obsolete id_filter metadata |
| modules/local/openms/id_filter/main.nf | Remove obsolete id_filter module |
| modules/local/openms/id_conflict_resolver/meta.yml | Remove obsolete conflict resolver metadata |
| modules/local/openms/id_conflict_resolver/main.nf | Remove obsolete conflict resolver module |
| modules/local/openms/generate_decoy_database/main.nf | Update OpenMS image version |
| modules/local/openms/false_discovery_rate/meta.yml | Remove obsolete FDR module metadata |
| modules/local/openms/false_discovery_rate/main.nf | Remove obsolete FDR module |
| modules/local/openms/consensusid/meta.yml | Remove obsolete consensusid metadata |
| modules/local/openms/consensusid/main.nf | Remove obsolete consensusid module |
| modules/local/openms/comet/meta.yml | Update output ID format to idparquet |
| modules/local/openms/comet/main.nf | Update OpenMS image; idparquet output; simplify iso range |
| modules/local/msstats/msstats_tmt/meta.yml | Remove MSstatsTMT module metadata |
| modules/local/msstats/msstats_tmt/main.nf | Remove MSstatsTMT process |
| modules/local/msstats/msstats_lfq/meta.yml | Remove MSstats module metadata |
| modules/local/msstats/msstats_lfq/main.nf | Remove MSstats LFQ process |
| modules/local/diann/preliminary_analysis/meta.yml | Remove DIA-NN module metadata |
| modules/local/diann/preliminary_analysis/main.nf | Remove DIA-NN process |
| modules/local/diann/insilico_library_generation/meta.yml | Remove DIA-NN module metadata |
| modules/local/diann/insilico_library_generation/main.nf | Remove DIA-NN process |
| modules/local/diann/individual_analysis/meta.yml | Remove DIA-NN module metadata |
| modules/local/diann/individual_analysis/main.nf | Remove DIA-NN process |
| modules/local/diann/generate_cfg/meta.yml | Remove DIA-NN config generator metadata |
| modules/local/diann/generate_cfg/main.nf | Remove DIA-NN config generator process |
| modules/local/diann/final_quantification/meta.yml | Remove DIA-NN final quant metadata |
| modules/local/diann/final_quantification/main.nf | Remove DIA-NN final quant process |
| modules/local/diann/convert_results/meta.yml | Remove DIA-NN conversion metadata |
| modules/local/diann/convert_results/main.nf | Remove DIA-NN conversion process |
| modules/local/diann/assemble_empirical_library/meta.yml | Remove DIA-NN library assembly metadata |
| modules/local/diann/assemble_empirical_library/main.nf | Remove DIA-NN library assembly process |
| modules/bigbio/thermorawfileparser/thermorawfileparser.diff | Patch applied to upstream bigbio module |
| modules/bigbio/thermorawfileparser/tests/main.nf.test.snap | Update snapshots for patched module |
| modules/bigbio/thermorawfileparser/tests/main.nf.test | Update tests for new outputs/topics |
| modules/bigbio/thermorawfileparser/meta.yml | Update module metadata to nf-core schema style |
| modules/bigbio/thermorawfileparser/main.nf | Update IO + versions topic; adjust stub/output naming |
| modules/bigbio/thermorawfileparser/environment.yml | Remove name: key from conda env |
| modules/bigbio/onsite/tests/main.nf.test.snap | Add onsite module snapshots |
| modules/bigbio/onsite/meta.yml | Update onsite metadata schema + idparquet support |
| modules/bigbio/onsite/environment.yml | Bump pyonsite to 0.0.5 |
| modules.json | Update pinned module SHAs + apply thermoraw patch |
| main.nf | Remove hook_url from completion workflow inputs |
| docs/usage.md | Document SDRF-only input + new onsite params |
| conf/tests/test_localize.config | Update onsite params + remove MSstats skip flag |
| conf/tests/test_lfq.config | Switch LFQ test input to SDRF-only; remove obsolete params |
| conf/tests/test_lfq_sage.config | Remove redundant tolerances/params |
| conf/tests/test_latest_dia.config | Remove DIA test profile |
| conf/tests/test_full_tmt.config | Switch full TMT testdata URLs to bigbio repo |
| conf/tests/test_full_lfq.config | Switch full LFQ testdata URLs; remove triqler |
| conf/tests/test_full_dia.config | Remove DIA full test profile |
| conf/tests/test_dia.config | Remove DIA test profile |
| conf/modules/verbose_modules.config | Remove publishDir blocks for removed modules |
| conf/modules/tmt.config | Add TMT-specific config (selector currently mismatched) |
| conf/modules/shared.config | Add shared publishDir for SDRF + quant tables + stats |
| conf/modules/lfq.config | Add LFQ-specific ext.args config |
| conf/modules/id.config | Add ID/PSM ext.args config (onsite/percolator/msrescore) |
| conf/dev.config | Update OpenMS and onsite container images |
| conf/base.config | Update retry exit statuses; adjust label resource defaults |
| CITATIONS.md | Remove DIA-NN/Triqler citations; formatting tweak |
| CHANGELOG.md | Add 1.8.0 release notes + breaking changes |
| bin/msstats_utils.R | Remove MSstats helper R script |
| assets/tmt18plex_default_correction.matrix | Reformat file with consistent indentation |
| assets/slackreport.json | Remove Slack notification template |
| assets/multiqc_config.yml | Update release link + idparquet glob |
| assets/adaptivecard.json | Remove Teams adaptive card template |
| .vscode/settings.json | Add VSCode markdown style setting |
| .prettierignore | Remove deleted JSON templates; ignore agent/skill files |
| .pre-commit-config.yaml | Bump prettier; adjust excludes; add nextflow-lint hook |
| .nf-core.yml | Update nf-core template version + pipeline version |
| .gitignore | Replace older ignores with .lineage/ ignore |
| .github/workflows/template-version-comment.yml | Update action pins + docs link |
| .github/workflows/release-announcements.yml | Add Mastodon/Bluesky release announcements |
| .github/workflows/linting.yml | Switch to prek + uv; update action pins (has a logic bug) |
| .github/workflows/linting_comment.yml | Update action pins |
| .github/workflows/fix_linting.yml | Switch fix-linting to prek + Nextflow setup |
| .github/workflows/extended_ci.yml | Bump Nextflow; drop DIA profiles; matrix exec_profile |
| .github/workflows/diann_private.yml | Remove fork-specific DIA workflow |
| .github/workflows/clean-up.yml | Update action pin |
| .github/workflows/ci.yml | Bump Nextflow; drop DIA profile |
| .github/workflows/branch.yml | Update add-pr-comment action pin |
| .github/PULL_REQUEST_TEMPLATE.md | Fix CONTRIBUTING link path |
| .github/actions/nf-test/action.yml | Update setup-nextflow/setup-nf-test/setup-apptainer pins |
| .github/actions/get-shards/action.yml | Update setup-nf-test pin |
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PR checklist
nf-core pipelines lint).nextflow run . -profile test,docker --outdir <OUTDIR>).nextflow run . -profile debug,test,docker --outdir <OUTDIR>).docs/usage.mdis updated.docs/output.mdis updated.CHANGELOG.mdis updated.README.mdis updated (including new tool citations and authors/contributors).