From 9214eb5eab1a3af1a5f52dcc6060ac9b4059a823 Mon Sep 17 00:00:00 2001 From: Dominik Brilhaus <brilhaus@nfdi4plants.org> Date: Fri, 2 Aug 2024 11:25:05 +0200 Subject: [PATCH] first steps re-design cwl based analysis --- .gitattributes | 139 +++++++++--------- runs/kallisto/README.md | 8 + runs/kallisto/run.yml | 21 --- runs/kallisto/single-steps/README.md | 16 ++ runs/kallisto/single-steps/index.yml | 8 + runs/kallisto/single-steps/quant.yml | 15 ++ runs/kallisto/workflow.yml | 15 ++ studies/TalinumGenomeDraft/resources/.gitkeep | 0 .../resources/Talinum.gm.CDS.nt.fa | 3 + workflows/kallisto/kallisto-help.cwl | 18 +++ workflows/kallisto/kallisto-index.cwl | 16 +- workflows/kallisto/kallisto-quant.cwl | 2 +- workflows/kallisto/kallisto-workflow.cwl | 22 +-- 13 files changed, 161 insertions(+), 122 deletions(-) create mode 100644 runs/kallisto/README.md delete mode 100644 runs/kallisto/run.yml create mode 100644 runs/kallisto/single-steps/README.md create mode 100644 runs/kallisto/single-steps/index.yml create mode 100644 runs/kallisto/single-steps/quant.yml create mode 100644 runs/kallisto/workflow.yml delete mode 100644 studies/TalinumGenomeDraft/resources/.gitkeep create mode 100755 studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa create mode 100644 workflows/kallisto/kallisto-help.cwl diff --git a/.gitattributes b/.gitattributes index 3e11c7a..9be800a 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1,84 +1,79 @@ **/dataset/** filter=lfs diff=lfs merge=lfs -text -/assays/Talinum_RNASeq_minimal/dataset/DB_097_CAMMD_CAGATC_L001_R1_001.fastq.gz filter=lfs diff=lfs merge=lfs -text -/assays/Talinum_RNASeq_minimal/dataset/DB_163_reC3MD_GTGAAA_L001_R1_001.fastq.gz filter=lfs diff=lfs merge=lfs -text -/assays/Talinum_RNASeq_minimal/dataset/DB_099_CAMMD_CTTGTA_L001_R1_001.fastq.gz filter=lfs diff=lfs merge=lfs -text -/assays/Talinum_RNASeq_minimal/dataset/DB_103_CAMMD_AGTCAA_L001_R1_001.fastq.gz filter=lfs diff=lfs merge=lfs -text -/assays/Talinum_RNASeq_minimal/dataset/DB_161_reC3MD_GTCCGC_L001_R1_001.fastq.gz filter=lfs diff=lfs merge=lfs -text -/assays/Talinum_RNASeq_minimal/dataset/DB_165_re-C3MD_GTGAAA_L002_R1_001.fastq.gz filter=lfs diff=lfs merge=lfs -text -/runs/kallisto_index/out/kallisto_index filter=lfs diff=lfs merge=lfs -text -/assays/GCqTOF_targets/dataset/150112_55.D/AcqData/TDASpec.bin filter=lfs diff=lfs merge=lfs -text +/assays/GCqTOF_targets/dataset/150112_03.D/AcqData/TDA.bin filter=lfs diff=lfs merge=lfs -text +/assays/GCqTOF_targets/dataset/150112_15.D/AcqData/TDA.bin filter=lfs diff=lfs merge=lfs -text /assays/GCqTOF_targets/dataset/150112_55.D/AcqData/MSPeak.bin filter=lfs diff=lfs merge=lfs -text /assays/GCqTOF_targets/dataset/150112_55.D/AcqData/TDA.bin filter=lfs diff=lfs merge=lfs -text -/assays/GCqTOF_targets/dataset/150112_15.D/AcqData/TDA.bin filter=lfs diff=lfs merge=lfs -text -/assays/GCqTOF_targets/dataset/150115_12.D/AcqData/TDA.bin filter=lfs diff=lfs merge=lfs -text 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merge=lfs -text -runs/kallisto_quant/kallisto_results/DB_165_re-C3MD_GTGAAA_L002_R1_001/abundance.h5 filter=lfs diff=lfs merge=lfs -text -externals/Talinum.gm.CDS.nt.fa filter=lfs diff=lfs merge=lfs -text -runs/kallisto_sleuth/run1/03_kallisto_sleuthObject.RData filter=lfs diff=lfs merge=lfs -text -runs/kallisto_sleuth/run1/01_kallisto_results/DB_165/abundance.h5 filter=lfs diff=lfs merge=lfs -text -runs/kallisto_quant/kallisto_results/DB_103_CAMMD_AGTCAA_L001_R1_001/abundance.h5 filter=lfs diff=lfs merge=lfs -text + + + + runs/kallisto_sleuth/run2/03_kallisto_sleuthObject.RData filter=lfs diff=lfs merge=lfs -text -runs/run1/01_kallisto_results/DB_099/abundance.h5 filter=lfs diff=lfs merge=lfs -text -runs/kallisto_quant/kallisto_results/DB_097_CAMMD_CAGATC_L001_R1_001/abundance.h5 filter=lfs diff=lfs merge=lfs -text -runs/run1/03_kallisto_df.csv filter=lfs diff=lfs merge=lfs -text -runs/kallisto_quant/kallisto_results/DB_163_reC3MD_GTGAAA_L001_R1_001/abundance.h5 filter=lfs diff=lfs merge=lfs -text -runs/run1/03_kallisto_sleuthObject.RData filter=lfs diff=lfs merge=lfs -text -runs/run1/01_kallisto_results/DB_163/abundance.h5 filter=lfs diff=lfs merge=lfs -text -runs/kallisto_quant/kallisto_results_v48_anaconda/DB_161_reC3MD_GTCCGC_L001_R1_001/abundance.h5 filter=lfs diff=lfs merge=lfs -text -runs/no_CWL_yet/kallisto_sleuth/run1/01_kallisto_index filter=lfs diff=lfs merge=lfs -text + + + + + + + + diff --git a/runs/kallisto/README.md b/runs/kallisto/README.md new file mode 100644 index 0000000..f3a9d64 --- /dev/null +++ b/runs/kallisto/README.md @@ -0,0 +1,8 @@ +# Kallisto Workflow + +## Executing individual steps + +```bash +cd runs/kallisto/ +cwltool ../../workflows/kallisto/kallisto-index.cwl index.yml +``` \ No newline at end of file diff --git a/runs/kallisto/run.yml b/runs/kallisto/run.yml deleted file mode 100644 index 269c202..0000000 --- a/runs/kallisto/run.yml +++ /dev/null @@ -1,21 +0,0 @@ -cores: 4 -sh_script: - class: File - path: ../../workflows/kallisto_quant/kallisto_quant.sh -out_folder: ./kallisto_results -in_kallisto_index: - class: File - path: ../kallisto_index/out/kallisto_index -in_fastq_dir: - class: Directory - path: ../../assays/Talinum_RNASeq_minimal/dataset -kallisto_bootstrap: 100 -kallisto_threads: 4 -kallisto_fragmentLength: 200 -kallisto_stdDev: 20 - - - -in_genome_ref: - class: File - path: ../../studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa \ No newline at end of file diff --git a/runs/kallisto/single-steps/README.md b/runs/kallisto/single-steps/README.md new file mode 100644 index 0000000..847851e --- /dev/null +++ b/runs/kallisto/single-steps/README.md @@ -0,0 +1,16 @@ +# Kallisto + +## Executing individual steps + +### Create genome index + +```bash +cwltool ../../../workflows/kallisto/kallisto-index.cwl index.yml + +``` + +### Quantification of a single sample + +```bash +cwltool ../../../workflows/kallisto/kallisto-quant.cwl quant.yml +``` diff --git a/runs/kallisto/single-steps/index.yml b/runs/kallisto/single-steps/index.yml new file mode 100644 index 0000000..70501a1 --- /dev/null +++ b/runs/kallisto/single-steps/index.yml @@ -0,0 +1,8 @@ +InputFiles: + - class: File + path: ../../../studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa + format: edam:format_1929 # FASTA +IndexName: "Talinum.gm.CDS" + +$namespaces: + edam: https://edamontology.org/ \ No newline at end of file diff --git a/runs/kallisto/single-steps/quant.yml b/runs/kallisto/single-steps/quant.yml new file mode 100644 index 0000000..bd6cb6a --- /dev/null +++ b/runs/kallisto/single-steps/quant.yml @@ -0,0 +1,15 @@ +InputReads: + - class: File + path: ../../../assays/Talinum_RNASeq_minimal/dataset/DB_097_CAMMD_CAGATC_L001_R1_001.fastq.gz + format: edam:format_1930 # FASTA +QuantOutfolder: DB_097 +Index: + class: File + path: ./Talinum.gm.CDS.kallistoIndex +isSingle: true +FragmentLength: 200 +StandardDeviation: 20 +BootstrapSamples: 30 + +$namespaces: + edam: https://edamontology.org/ \ No newline at end of file diff --git a/runs/kallisto/workflow.yml b/runs/kallisto/workflow.yml new file mode 100644 index 0000000..b21cbe8 --- /dev/null +++ b/runs/kallisto/workflow.yml @@ -0,0 +1,15 @@ +InputReads: + - class: File + path: ../../assays/Talinum_RNASeq_minimal/dataset/DB_097_CAMMD_CAGATC_L001_R1_001.fastq.gz + format: edam:format_1930 # FASTQ +InputFiles: + - class: File + path: ../../../studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa + format: edam:format_1929 # FASTA +isSingle: true +FragmentLength: 200 +StandardDeviation: 20 +BootstrapSamples: 30 + +$namespaces: + edam: https://edamontology.org/ \ No newline at end of file diff --git a/studies/TalinumGenomeDraft/resources/.gitkeep b/studies/TalinumGenomeDraft/resources/.gitkeep deleted file mode 100644 index e69de29..0000000 diff --git a/studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa b/studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa new file mode 100755 index 0000000..e91fe86 --- /dev/null +++ b/studies/TalinumGenomeDraft/resources/Talinum.gm.CDS.nt.fa @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29dca7b3f0807548db82f227157cdea39427e700b348e9fb2266ee985a71e609 +size 38610478 diff --git a/workflows/kallisto/kallisto-help.cwl b/workflows/kallisto/kallisto-help.cwl new file mode 100644 index 0000000..c0dc2d2 --- /dev/null +++ b/workflows/kallisto/kallisto-help.cwl @@ -0,0 +1,18 @@ +#!/usr/bin/env cwl-runner +cwlVersion: v1.2 +class: CommandLineTool + +hints: + DockerRequirement: + dockerPull: quay.io/biocontainers/kallisto:0.46.2--h4f7b962_1 + SoftwareRequirement: + packages: + kallisto: + version: [ "0.46.0" ] + specs: [ https://identifiers.org/biotools/kallisto ] + +inputs: [] + +baseCommand: [kallisto, index] + +outputs: [] \ No newline at end of file diff --git a/workflows/kallisto/kallisto-index.cwl b/workflows/kallisto/kallisto-index.cwl index 4e5b609..8813559 100644 --- a/workflows/kallisto/kallisto-index.cwl +++ b/workflows/kallisto/kallisto-index.cwl @@ -13,11 +13,6 @@ hints: requirements: - class: InlineJavascriptRequirement - - class: InitialWorkDirRequirement - listing: - - entry: "$({class: 'Directory', listing: []})" - entryname: $(inputs.IndexOutfolder) - writable: true inputs: InputFiles: @@ -25,15 +20,13 @@ inputs: format: edam:format_1929 # FASTA inputBinding: position: 200 - - IndexOutfolder: - type: string IndexName: type: string inputBinding: prefix: "--index=" separate: false + valueFrom: $(self).kallistoIndex #Optional arguments @@ -51,13 +44,12 @@ inputs: baseCommand: [kallisto, index] outputs: - index: - type: Directory + type: File outputBinding: - glob: $(runtime.outdir)/$(inputs.IndexOutfolder) + glob: $(inputs.IndexName).kallistoIndex $namespaces: - edam: http://edamontology.org/ + edam: https://edamontology.org/ $schemas: - https://edamontology.org/EDAM_1.18.owl diff --git a/workflows/kallisto/kallisto-quant.cwl b/workflows/kallisto/kallisto-quant.cwl index a5c3b3e..8267499 100755 --- a/workflows/kallisto/kallisto-quant.cwl +++ b/workflows/kallisto/kallisto-quant.cwl @@ -14,7 +14,7 @@ hints: inputs: InputReads: type: File[] - format: edam:format_1930 # FASTA + format: edam:format_1930 # FASTQ inputBinding: position: 200 diff --git a/workflows/kallisto/kallisto-workflow.cwl b/workflows/kallisto/kallisto-workflow.cwl index 5f65dfc..08047cd 100644 --- a/workflows/kallisto/kallisto-workflow.cwl +++ b/workflows/kallisto/kallisto-workflow.cwl @@ -5,9 +5,7 @@ requirements: ScatterFeatureRequirement: {} inputs: - parentDir: Directory - dirNamePattern: string - collectedOut: string + InputReads: [] Index: File isSingle: boolean FragmentLength: double? @@ -17,28 +15,20 @@ inputs: steps: quant: run: kallisto-quant.cwl - scatter: - - InputReads - - QuantOutfolder - scatterMethod: dotproduct + scatter: InputReads in: InputReads: listFiles/inDirFiles - QuantOutfolder: listFiles/inDirBasename + QuantOutfolder: + source: InputReads + valueFrom: $(self.nameroot) Index: Index isSingle: isSingle FragmentLength: FragmentLength StandardDeviation: StandardDeviation BootstrapSamples: BootstrapSamples out: [outFolder] - collect: - run: ../_aux-tools/yield-dirInDestination.cwl - scatter: inDir - in: - inDir: quant/outFolder - destinationDir: collectedOut - out: [outDir] outputs: finalOut: type: Directory[] - outputSource: collect/outDir + outputSource: quant/outFolder -- GitLab