From c91f07af814009d3ed353c1f75099ee064cb9b93 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 14 Dec 2021 16:42:59 +0000 Subject: [PATCH 01/88] Template update for nf-core/tools version 2.2 --- .gitattributes | 2 + .github/CONTRIBUTING.md | 38 ++------ .github/ISSUE_TEMPLATE/bug_report.md | 63 ------------- .github/ISSUE_TEMPLATE/bug_report.yml | 52 ++++++++++ .github/ISSUE_TEMPLATE/config.yml | 1 - .github/ISSUE_TEMPLATE/feature_request.md | 32 ------- .github/ISSUE_TEMPLATE/feature_request.yml | 11 +++ .github/workflows/awsfulltest.yml | 8 +- .github/workflows/awstest.yml | 10 +- .github/workflows/ci.yml | 23 +++-- .github/workflows/linting_comment.yml | 1 + CHANGELOG.md | 2 +- CITATIONS.md | 2 +- LICENSE | 2 +- README.md | 15 +-- assets/multiqc_config.yaml | 2 +- assets/nf-core-mhcquant_logo.png | Bin 17995 -> 0 bytes assets/nf-core-mhcquant_logo_light.png | 9 ++ assets/sendmail_template.txt | 4 +- bin/scrape_software_versions.py | 36 ------- conf/base.config | 3 + conf/modules.config | 55 ++++++----- conf/test.config | 4 +- docs/images/nf-core-mhcquant_logo.png | Bin 34566 -> 0 bytes docs/images/nf-core-mhcquant_logo_dark.png | 0 docs/images/nf-core-mhcquant_logo_light.png | Bin 0 -> 72389 bytes docs/output.md | 2 +- docs/usage.md | 36 ------- lib/NfcoreSchema.groovy | 26 +++-- lib/NfcoreTemplate.groovy | 30 ++---- lib/Utils.groovy | 7 -- lib/WorkflowMain.groovy | 6 +- modules.json | 9 +- modules/local/functions.nf | 68 ------------- modules/local/get_software_versions.nf | 33 ------- modules/local/samplesheet_check.nf | 24 ++--- .../custom/dumpsoftwareversions/main.nf | 21 +++++ .../custom/dumpsoftwareversions/meta.yml | 34 +++++++ .../templates/dumpsoftwareversions.py | 89 ++++++++++++++++++ modules/nf-core/modules/fastqc/functions.nf | 68 ------------- modules/nf-core/modules/fastqc/main.nf | 39 ++++---- modules/nf-core/modules/fastqc/meta.yml | 7 +- modules/nf-core/modules/multiqc/functions.nf | 68 ------------- modules/nf-core/modules/multiqc/main.nf | 31 +++--- modules/nf-core/modules/multiqc/meta.yml | 7 +- nextflow.config | 35 +++---- nextflow_schema.json | 29 ------ subworkflows/local/input_check.nf | 8 +- workflows/mhcquant.nf | 44 +++------ 49 files changed, 422 insertions(+), 674 deletions(-) delete mode 100644 .github/ISSUE_TEMPLATE/bug_report.md create mode 100644 .github/ISSUE_TEMPLATE/bug_report.yml delete mode 100644 .github/ISSUE_TEMPLATE/feature_request.md create mode 100644 .github/ISSUE_TEMPLATE/feature_request.yml delete mode 100644 assets/nf-core-mhcquant_logo.png create mode 100644 assets/nf-core-mhcquant_logo_light.png delete mode 100755 bin/scrape_software_versions.py delete mode 100644 docs/images/nf-core-mhcquant_logo.png create mode 100644 docs/images/nf-core-mhcquant_logo_dark.png create mode 100644 docs/images/nf-core-mhcquant_logo_light.png delete mode 100644 modules/local/functions.nf delete mode 100644 modules/local/get_software_versions.nf create mode 100644 modules/nf-core/modules/custom/dumpsoftwareversions/main.nf create mode 100644 modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml create mode 100644 modules/nf-core/modules/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py delete mode 100644 modules/nf-core/modules/fastqc/functions.nf delete mode 100644 modules/nf-core/modules/multiqc/functions.nf diff --git a/.gitattributes b/.gitattributes index 7fe55006..050bb120 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1 +1,3 @@ *.config linguist-language=nextflow +modules/nf-core/** linguist-generated +subworkflows/nf-core/** linguist-generated diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 05fd627c..1312f3db 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -68,16 +68,13 @@ If you wish to contribute a new step, please use the following coding standards: 1. Define the corresponding input channel into your new process from the expected previous process channel 2. Write the process block (see below). 3. Define the output channel if needed (see below). -4. Add any new flags/options to `nextflow.config` with a default (see below). -5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build`). -6. Add any new flags/options to the help message (for integer/text parameters, print to help the corresponding `nextflow.config` parameter). -7. Add sanity checks for all relevant parameters. -8. Add any new software to the `scrape_software_versions.py` script in `bin/` and the version command to the `scrape_software_versions` process in `main.nf`. -9. Do local tests that the new code works properly and as expected. -10. Add a new test command in `.github/workflow/ci.yml`. -11. If applicable add a [MultiQC](https://https://multiqc.info/) module. -12. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, name clean up, General Statistics Table column order, and module figures are in the right order. -13. Optional: Add any descriptions of MultiQC report sections and output files to `docs/output.md`. +4. Add any new parameters to `nextflow.config` with a default (see below). +5. Add any new parameters to `nextflow_schema.json` with help text (via the `nf-core schema build` tool). +6. Add sanity checks and validation for all relevant parameters. +7. Perform local tests to validate that the new code works as expected. +8. If applicable, add a new test command in `.github/workflow/ci.yml`. +9. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. +10. Add a description of the output files and if relevant any appropriate images from the MultiQC report to `docs/output.md`. ### Default values @@ -102,27 +99,6 @@ Please use the following naming schemes, to make it easy to understand what is g If you are using a new feature from core Nextflow, you may bump the minimum required version of nextflow in the pipeline with: `nf-core bump-version --nextflow . [min-nf-version]` -### Software version reporting - -If you add a new tool to the pipeline, please ensure you add the information of the tool to the `get_software_version` process. - -Add to the script block of the process, something like the following: - -```bash - --version &> v_.txt 2>&1 || true -``` - -or - -```bash - --help | head -n 1 &> v_.txt 2>&1 || true -``` - -You then need to edit the script `bin/scrape_software_versions.py` to: - -1. Add a Python regex for your tool's `--version` output (as in stored in the `v_.txt` file), to ensure the version is reported as a `v` and the version number e.g. `v2.1.1` -2. Add a HTML entry to the `OrderedDict` for formatting in MultiQC. - ### Images and figures For overview images and other documents we follow the nf-core [style guidelines and examples](https://nf-co.re/developers/design_guidelines). diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md deleted file mode 100644 index ea229fab..00000000 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ /dev/null @@ -1,63 +0,0 @@ ---- -name: Bug report -about: Report something that is broken or incorrect -labels: bug ---- - - - -## Check Documentation - -I have checked the following places for your error: - -- [ ] [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) -- [ ] [nf-core/mhcquant pipeline documentation](https://nf-co.re/mhcquant/usage) - -## Description of the bug - - - -## Steps to reproduce - -Steps to reproduce the behaviour: - -1. Command line: -2. See error: - -## Expected behaviour - - - -## Log files - -Have you provided the following extra information/files: - -- [ ] The command used to run the pipeline -- [ ] The `.nextflow.log` file - -## System - -- Hardware: -- Executor: -- OS: -- Version - -## Nextflow Installation - -- Version: - -## Container engine - -- Engine: -- version: - -## Additional context - - diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml new file mode 100644 index 00000000..816a6f87 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -0,0 +1,52 @@ + +name: Bug report +description: Report something that is broken or incorrect +labels: bug +body: + + - type: markdown + attributes: + value: | + Before you post this issue, please check the documentation: + + - [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) + - [nf-core/mhcquant pipeline documentation](https://nf-co.re/mhcquant/usage) + + - type: textarea + id: description + attributes: + label: Description of the bug + description: A clear and concise description of what the bug is. + validations: + required: true + + - type: textarea + id: command_used + attributes: + label: Command used and terminal output + description: Steps to reproduce the behaviour. Please paste the command you used to launch the pipeline and the output from your terminal. + render: console + placeholder: | + $ nextflow run ... + + Some output where something broke + + - type: textarea + id: files + attributes: + label: Relevant files + description: | + Please drag and drop the relevant files here. Create a `.zip` archive if the extension is not allowed. + Your verbose log file `.nextflow.log` is often useful _(this is a hidden file in the directory where you launched the pipeline)_ as well as custom Nextflow configuration files. + + - type: textarea + id: system + attributes: + label: System information + description: | + * Nextflow version _(eg. 21.10.3)_ + * Hardware _(eg. HPC, Desktop, Cloud)_ + * Executor _(eg. slurm, local, awsbatch)_ + * Container engine: _(e.g. Docker, Singularity, Conda, Podman, Shifter or Charliecloud)_ + * OS _(eg. CentOS Linux, macOS, Linux Mint)_ + * Version of nf-core/mhcquant _(eg. 1.1, 1.5, 1.8.2)_ diff --git a/.github/ISSUE_TEMPLATE/config.yml b/.github/ISSUE_TEMPLATE/config.yml index c283b9b4..51b0d6a8 100644 --- a/.github/ISSUE_TEMPLATE/config.yml +++ b/.github/ISSUE_TEMPLATE/config.yml @@ -1,4 +1,3 @@ -blank_issues_enabled: false contact_links: - name: Join nf-core url: https://nf-co.re/join diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md deleted file mode 100644 index 7a90e846..00000000 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ /dev/null @@ -1,32 +0,0 @@ ---- -name: Feature request -about: Suggest an idea for the nf-core/mhcquant pipeline -labels: enhancement ---- - - - -## Is your feature request related to a problem? Please describe - - - - - -## Describe the solution you'd like - - - -## Describe alternatives you've considered - - - -## Additional context - - diff --git a/.github/ISSUE_TEMPLATE/feature_request.yml b/.github/ISSUE_TEMPLATE/feature_request.yml new file mode 100644 index 00000000..747f7388 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/feature_request.yml @@ -0,0 +1,11 @@ +name: Feature request +description: Suggest an idea for the nf-core/mhcquant pipeline +labels: enhancement +body: + - type: textarea + id: description + attributes: + label: Description of feature + description: Please describe your suggestion for a new feature. It might help to describe a problem or use case, plus any alternatives that you have considered. + validations: + required: true diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index bca184b7..df3aefaa 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,14 +14,14 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: nf-core/tower-action@master + uses: nf-core/tower-action@v2 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} - bearer_token: ${{ secrets.TOWER_BEARER_TOKEN }} + access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} pipeline: ${{ github.repository }} revision: ${{ github.sha }} @@ -30,5 +30,5 @@ jobs: { "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-${{ github.sha }}" } - profiles: '[ "test_full", "aws_tower" ]' - + profiles: test_full,aws_tower + pre_run_script: 'export NXF_VER=21.10.3' diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 285b9d29..15e5b355 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -11,18 +11,18 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: nf-core/tower-action@master + uses: nf-core/tower-action@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} - bearer_token: ${{ secrets.TOWER_BEARER_TOKEN }} + access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} pipeline: ${{ github.repository }} revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { - "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-${{ github.sha }}" + "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-test-${{ github.sha }}" } - profiles: '[ "test", "aws_tower" ]' - + profiles: test,aws_tower + pre_run_script: 'export NXF_VER=21.10.3' diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 8097523a..852f83fe 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -8,8 +8,9 @@ on: release: types: [published] -# Uncomment if we need an edge release of Nextflow again -# env: NXF_EDGE: 1 +env: + NXF_ANSI_LOG: false + CAPSULE_LOG: none jobs: test: @@ -17,20 +18,26 @@ jobs: # Only run on push if this is the nf-core dev branch (merged PRs) if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} runs-on: ubuntu-latest - env: - NXF_VER: ${{ matrix.nxf_ver }} - NXF_ANSI_LOG: false strategy: matrix: - # Nextflow versions: check pipeline minimum and current latest - nxf_ver: ['21.04.0', ''] + # Nextflow versions + include: + # Test pipeline minimum Nextflow version + - NXF_VER: '21.10.3' + NXF_EDGE: '' + # Test latest edge release of Nextflow + - NXF_VER: '' + NXF_EDGE: '1' steps: - name: Check out pipeline code uses: actions/checkout@v2 - name: Install Nextflow env: - CAPSULE_LOG: none + NXF_VER: ${{ matrix.NXF_VER }} + # Uncomment only if the edge release is more recent than the latest stable release + # See https://github.com/nextflow-io/nextflow/issues/2467 + # NXF_EDGE: ${{ matrix.NXF_EDGE }} run: | wget -qO- get.nextflow.io | bash sudo mv nextflow /usr/local/bin/ diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 90f03c6f..44d72994 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -15,6 +15,7 @@ jobs: uses: dawidd6/action-download-artifact@v2 with: workflow: linting.yml + workflow_conclusion: completed - name: Get PR number id: pr_number diff --git a/CHANGELOG.md b/CHANGELOG.md index a8dbccdd..4e81e18c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.6.1 - [date] +## v2.1.0 - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/CITATIONS.md b/CITATIONS.md index 71346781..c55beb09 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -12,7 +12,7 @@ * [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) -* [MultiQC](https://www.ncbi.nlm.nih.gov/pubmed/27312411/) +* [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. ## Software packaging/containerisation tools diff --git a/LICENSE b/LICENSE index dcab23b0..43eea689 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) Leon Bichmann +Copyright (c) Leon Bichmann, Marissa Dubbelaar Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/README.md b/README.md index 02e8d3ae..42b4e386 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,11 @@ -# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo.png) +# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22) [![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results) [![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) -[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A521.04.0-23aa62.svg?labelColor=000000)](https://www.nextflow.io/) +[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A521.10.3-23aa62.svg?labelColor=000000)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) @@ -33,18 +33,21 @@ On release, automated continuous integration tests run the pipeline on a full-si ## Quick Start -1. Install [`Nextflow`](https://www.nextflow.io/docs/latest/getstarted.html#installation) (`>=21.04.0`) +1. Install [`Nextflow`](https://www.nextflow.io/docs/latest/getstarted.html#installation) (`>=21.10.3`) 2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ 3. Download the pipeline and test it on a minimal dataset with a single command: ```console - nextflow run nf-core/mhcquant -profile test, + nextflow run nf-core/mhcquant -profile test,YOURPROFILE ``` + Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. + + > * The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. > * Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. - > * If you are using `singularity` then the pipeline will auto-detect this and attempt to download the Singularity images directly as opposed to performing a conversion from Docker images. If you are persistently observing issues downloading Singularity images directly due to timeout or network issues then please use the `--singularity_pull_docker_container` parameter to pull and convert the Docker image instead. Alternatively, it is highly recommended to use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to pre-download all of the required containers before running the pipeline and to set the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options to be able to store and re-use the images from a central location for future pipeline runs. + > * If you are using `singularity` and are persistently observing issues downloading Singularity images directly due to timeout or network issues, then you can use the `--singularity_pull_docker_container` parameter to pull and convert the Docker image instead. Alternatively, you can use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. > * If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. 4. Start running your own analysis! @@ -61,7 +64,7 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage ## Credits -nf-core/mhcquant was originally written by Leon Bichmann. +nf-core/mhcquant was originally written by Leon Bichmann, Marissa Dubbelaar. We thank the following people for their extensive assistance in the development of this pipeline: diff --git a/assets/multiqc_config.yaml b/assets/multiqc_config.yaml index a0e5fa3c..76398921 100644 --- a/assets/multiqc_config.yaml +++ b/assets/multiqc_config.yaml @@ -1,7 +1,7 @@ report_comment: > This report has been generated by the nf-core/mhcquant analysis pipeline. 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Resource Limit Is Reached

+The website is temporarily unable to service your request as it exceeded resource limit. +Please try again later. + diff --git a/assets/sendmail_template.txt b/assets/sendmail_template.txt index 43aaddfb..f3b6b8cf 100644 --- a/assets/sendmail_template.txt +++ b/assets/sendmail_template.txt @@ -12,9 +12,9 @@ $email_html Content-Type: image/png;name="nf-core-mhcquant_logo.png" Content-Transfer-Encoding: base64 Content-ID: -Content-Disposition: inline; filename="nf-core-mhcquant_logo.png" +Content-Disposition: inline; filename="nf-core-mhcquant_logo_light.png" -<% out << new File("$projectDir/assets/nf-core-mhcquant_logo.png"). +<% out << new File("$projectDir/assets/nf-core-mhcquant_logo_light.png"). bytes. encodeBase64(). toString(). diff --git a/bin/scrape_software_versions.py b/bin/scrape_software_versions.py deleted file mode 100755 index 44a9c393..00000000 --- a/bin/scrape_software_versions.py +++ /dev/null @@ -1,36 +0,0 @@ -#!/usr/bin/env python -from __future__ import print_function -import os - -results = {} -version_files = [x for x in os.listdir(".") if x.endswith(".version.txt")] -for version_file in version_files: - - software = version_file.replace(".version.txt", "") - if software == "pipeline": - software = "nf-core/mhcquant" - - with open(version_file) as fin: - version = fin.read().strip() - results[software] = version - -# Dump to YAML -print( - """ -id: 'software_versions' -section_name: 'nf-core/mhcquant Software Versions' -section_href: 'https://github.com/nf-core/mhcquant' -plot_type: 'html' -description: 'are collected at run time from the software output.' -data: | -
-""" -) -for k, v in sorted(results.items()): - print("
{}
{}
".format(k, v)) -print("
") - -# Write out as tsv file: -with open("software_versions.tsv", "w") as f: - for k, v in sorted(results.items()): - f.write("{}\t{}\n".format(k, v)) diff --git a/conf/base.config b/conf/base.config index d184fc65..7c4b6799 100644 --- a/conf/base.config +++ b/conf/base.config @@ -54,4 +54,7 @@ process { errorStrategy = 'retry' maxRetries = 2 } + withName:CUSTOM_DUMPSOFTWAREVERSIONS { + cache = false + } } diff --git a/conf/modules.config b/conf/modules.config index 0b1bfdec..a0506a4d 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -1,32 +1,41 @@ /* ======================================================================================== - Config file for defining DSL2 per module options + Config file for defining DSL2 per module options and publishing paths ======================================================================================== Available keys to override module options: - args = Additional arguments appended to command in module. - args2 = Second set of arguments appended to command in module (multi-tool modules). - args3 = Third set of arguments appended to command in module (multi-tool modules). - publish_dir = Directory to publish results. - publish_by_meta = Groovy list of keys available in meta map to append as directories to "publish_dir" path - If publish_by_meta = true - Value of ${meta['id']} is appended as a directory to "publish_dir" path - If publish_by_meta = ['id', 'custompath'] - If "id" is in meta map and "custompath" isn't then "${meta['id']}/custompath/" - is appended as a directory to "publish_dir" path - If publish_by_meta = false / null - No directories are appended to "publish_dir" path - publish_files = Groovy map where key = "file_ext" and value = "directory" to publish results for that file extension - The value of "directory" is appended to the standard "publish_dir" path as defined above. - If publish_files = null (unspecified) - All files are published. - If publish_files = false - No files are published. - suffix = File name suffix for output files. + ext.args = Additional arguments appended to command in module. + ext.args2 = Second set of arguments appended to command in module (multi-tool modules). + ext.args3 = Third set of arguments appended to command in module (multi-tool modules). + ext.prefix = File name prefix for output files. ---------------------------------------------------------------------------------------- */ -params { - modules { - 'fastqc' { - args = "--quiet" - } - 'multiqc' { - args = "" - } +process { + + publishDir = [ + path: { "${params.outdir}/${task.process.tokenize(':')[-1].tokenize('_')[0].toLowerCase()}" }, + mode: 'copy', + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + + withName: SAMPLESHEET_CHECK { + publishDir = [ + path: { "${params.outdir}/pipeline_info" }, + mode: 'copy', + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + + withName: FASTQC { + ext.args = '--quiet' } + + withName: CUSTOM_DUMPSOFTWAREVERSIONS { + publishDir = [ + path: { "${params.outdir}/pipeline_info" }, + mode: 'copy', + pattern: '*_versions.yml' + ] + } + } diff --git a/conf/test.config b/conf/test.config index 1cb53a57..4a556751 100644 --- a/conf/test.config +++ b/conf/test.config @@ -16,8 +16,8 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = 6.GB - max_time = 6.h + max_memory = '6.GB' + max_time = '6.h' // Input data // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets diff --git a/docs/images/nf-core-mhcquant_logo.png b/docs/images/nf-core-mhcquant_logo.png deleted file mode 100644 index d7d6801b65a571cd3900c3a1641ff8912f15e07d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 34566 zcmYhi1yodBxIa9A(lJPPiL@XcLze>5Eezcq!qBOdfRfTB-QCjNT}ls)bk}!y@4f%^ zorTM_#EG-dexB!7J4{(o77Lve9RvbleRwaW3IZW&gFpx`P?3RuIq#Gk0scaBe6QmI 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z7W5lsmXNi#Oc#({3wJ|Z5BV_B#*dY3Vb0lyn(GgR=of& z#l{KC=wH5=X6#@f+M`;zdut3cy2VYD$Mn?6jwQn#1g(qm zv!UqvH#ee$x1w1->aysI|IjX0r{(8iyWNX*l zBW%-a%B(vT=1T5Itp-Ko*0D0iKorPpDk-g5E4r041CgTnEgWuq-#5w3^h33d*6k+R z1BB+V#~jL0^5|DZcy|z+5?G5}W6bk@1cNkLreR5h10`&o(wf(9X^ofP8u7Pwy85xV z+TK}o@9!GOTKO1e@WPuW*?z1{^^}3>XQx87OTEtx>n(>4+10M=^`Ry;mLTN0(`L>G zO{;~~LGyd&(ThR#cJ#yfZzjSfpvzU)BqKkCDt=b8dQpJ^Btx-QG=Znzo!{9zkM0Bm zISm`#$roN%kR=%}a7o{>mQVQYoG!X#qnY74m2VcIqq8B9#J#B!^{zKE!VQqOtIx)8 zU1#EXt)AI_R>$% z$7i1t4*aWJt2Mgfd)P^a>Q>3dSRsQv2eG4)8pCyqzRgq>nlj z(@Pw$N$(TUH`xvgG4Day6XueMAre--1 zLz-Or>WSG=oH|q8``v~ZvY(-6EZzvQz)zh&e;&hRyNb-*&y1FjmLJ`5CMa&CYvBC6 zS#xMgif;!x`(|W{wuq!5CH}(e4_A_U_}5;f$8i|KJO6pLMKA1W;ZJ?de}0z|;vYKv z;EsRj@c*KN)kOJd diff --git a/docs/usage.md b/docs/usage.md index 6b8e22e0..351248ce 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -181,42 +181,6 @@ process { > **NB:** We specify just the process name i.e. `STAR_ALIGN` in the config file and not the full task name string that is printed to screen in the error message or on the terminal whilst the pipeline is running i.e. `RNASEQ:ALIGN_STAR:STAR_ALIGN`. You may get a warning suggesting that the process selector isn't recognised but you can ignore that if the process name has been specified correctly. This is something that needs to be fixed upstream in core Nextflow. -### Tool-specific options - -For the ultimate flexibility, we have implemented and are using Nextflow DSL2 modules in a way where it is possible for both developers and users to change tool-specific command-line arguments (e.g. providing an additional command-line argument to the `STAR_ALIGN` process) as well as publishing options (e.g. saving files produced by the `STAR_ALIGN` process that aren't saved by default by the pipeline). In the majority of instances, as a user you won't have to change the default options set by the pipeline developer(s), however, there may be edge cases where creating a simple custom config file can improve the behaviour of the pipeline if for example it is failing due to a weird error that requires setting a tool-specific parameter to deal with smaller / larger genomes. - -The command-line arguments passed to STAR in the `STAR_ALIGN` module are a combination of: - -* Mandatory arguments or those that need to be evaluated within the scope of the module, as supplied in the [`script`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L49-L55) section of the module file. - -* An [`options.args`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L56) string of non-mandatory parameters that is set to be empty by default in the module but can be overwritten when including the module in the sub-workflow / workflow context via the `addParams` Nextflow option. - -The nf-core/rnaseq pipeline has a sub-workflow (see [terminology](https://github.com/nf-core/modules#terminology)) specifically to align reads with STAR and to sort, index and generate some basic stats on the resulting BAM files using SAMtools. At the top of this file we import the `STAR_ALIGN` module via the Nextflow [`include`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/subworkflows/nf-core/align_star.nf#L10) keyword and by default the options passed to the module via the `addParams` option are set as an empty Groovy map [here](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/subworkflows/nf-core/align_star.nf#L5); this in turn means `options.args` will be set to empty by default in the module file too. This is an intentional design choice and allows us to implement well-written sub-workflows composed of a chain of tools that by default run with the bare minimum parameter set for any given tool in order to make it much easier to share across pipelines and to provide the flexibility for users and developers to customise any non-mandatory arguments. - -When including the sub-workflow above in the main pipeline workflow we use the same `include` statement, however, we now have the ability to overwrite options for each of the tools in the sub-workflow including the [`align_options`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/workflows/rnaseq.nf#L225) variable that will be used specifically to overwrite the optional arguments passed to the `STAR_ALIGN` module. In this case, the options to be provided to `STAR_ALIGN` have been assigned sensible defaults by the developer(s) in the pipeline's [`modules.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/modules.config#L70-L74) and can be accessed and customised in the [workflow context](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/workflows/rnaseq.nf#L201-L204) too before eventually passing them to the sub-workflow as a Groovy map called `star_align_options`. These options will then be propagated from `workflow -> sub-workflow -> module`. - -As mentioned at the beginning of this section it may also be necessary for users to overwrite the options passed to modules to be able to customise specific aspects of the way in which a particular tool is executed by the pipeline. Given that all of the default module options are stored in the pipeline's `modules.config` as a [`params` variable](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/modules.config#L24-L25) it is also possible to overwrite any of these options via a custom config file. - -Say for example we want to append an additional, non-mandatory parameter (i.e. `--outFilterMismatchNmax 16`) to the arguments passed to the `STAR_ALIGN` module. Firstly, we need to copy across the default `args` specified in the [`modules.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/modules.config#L71) and create a custom config file that is a composite of the default `args` as well as the additional options you would like to provide. This is very important because Nextflow will overwrite the default value of `args` that you provide via the custom config. - -As you will see in the example below, we have: - -* appended `--outFilterMismatchNmax 16` to the default `args` used by the module. -* changed the default `publish_dir` value to where the files will eventually be published in the main results directory. -* appended `'bam':''` to the default value of `publish_files` so that the BAM files generated by the process will also be saved in the top-level results directory for the module. Note: `'out':'log'` means any file/directory ending in `out` will now be saved in a separate directory called `my_star_directory/log/`. - -```nextflow -params { - modules { - 'star_align' { - args = "--quantMode TranscriptomeSAM --twopassMode Basic --outSAMtype BAM Unsorted --readFilesCommand zcat --runRNGseed 0 --outFilterMultimapNmax 20 --alignSJDBoverhangMin 1 --outSAMattributes NH HI AS NM MD --quantTranscriptomeBan Singleend --outFilterMismatchNmax 16" - publish_dir = "my_star_directory" - publish_files = ['out':'log', 'tab':'log', 'bam':''] - } - } -} -``` - ### Updating containers The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. If for some reason you need to use a different version of a particular tool with the pipeline then you just need to identify the `process` name and override the Nextflow `container` definition for that process using the `withName` declaration. For example, in the [nf-core/viralrecon](https://nf-co.re/viralrecon) pipeline a tool called [Pangolin](https://github.com/cov-lineages/pangolin) has been used during the COVID-19 pandemic to assign lineages to SARS-CoV-2 genome sequenced samples. Given that the lineage assignments change quite frequently it doesn't make sense to re-release the nf-core/viralrecon everytime a new version of Pangolin has been released. However, you can override the default container used by the pipeline by creating a custom config file and passing it as a command-line argument via `-c custom.config`. diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 8d6920dd..40ab65f2 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -105,9 +105,13 @@ class NfcoreSchema { // Collect expected parameters from the schema def expectedParams = [] + def enums = [:] for (group in schemaParams) { for (p in group.value['properties']) { expectedParams.push(p.key) + if (group.value['properties'][p.key].containsKey('enum')) { + enums[p.key] = group.value['properties'][p.key]['enum'] + } } } @@ -155,7 +159,7 @@ class NfcoreSchema { println '' log.error 'ERROR: Validation of pipeline parameters failed!' JSONObject exceptionJSON = e.toJSON() - printExceptions(exceptionJSON, params_json, log) + printExceptions(exceptionJSON, params_json, log, enums) println '' has_error = true } @@ -202,7 +206,7 @@ class NfcoreSchema { } def type = '[' + group_params.get(param).type + ']' def description = group_params.get(param).description - def defaultValue = group_params.get(param).default ? " [default: " + group_params.get(param).default.toString() + "]" : '' + def defaultValue = group_params.get(param).default != null ? " [default: " + group_params.get(param).default.toString() + "]" : '' def description_default = description + colors.dim + defaultValue + colors.reset // Wrap long description texts // Loosely based on https://dzone.com/articles/groovy-plain-text-word-wrap @@ -260,13 +264,12 @@ class NfcoreSchema { // Get pipeline parameters defined in JSON Schema def Map params_summary = [:] - def blacklist = ['hostnames'] def params_map = paramsLoad(getSchemaPath(workflow, schema_filename=schema_filename)) for (group in params_map.keySet()) { def sub_params = new LinkedHashMap() def group_params = params_map.get(group) // This gets the parameters of that particular group for (param in group_params.keySet()) { - if (params.containsKey(param) && !blacklist.contains(param)) { + if (params.containsKey(param)) { def params_value = params.get(param) def schema_value = group_params.get(param).default def param_type = group_params.get(param).type @@ -330,7 +333,7 @@ class NfcoreSchema { // // Loop over nested exceptions and print the causingException // - private static void printExceptions(ex_json, params_json, log) { + private static void printExceptions(ex_json, params_json, log, enums, limit=5) { def causingExceptions = ex_json['causingExceptions'] if (causingExceptions.length() == 0) { def m = ex_json['message'] =~ /required key \[([^\]]+)\] not found/ @@ -346,11 +349,20 @@ class NfcoreSchema { else { def param = ex_json['pointerToViolation'] - ~/^#\// def param_val = params_json[param].toString() - log.error "* --${param}: ${ex_json['message']} (${param_val})" + if (enums.containsKey(param)) { + def error_msg = "* --${param}: '${param_val}' is not a valid choice (Available choices" + if (enums[param].size() > limit) { + log.error "${error_msg} (${limit} of ${enums[param].size()}): ${enums[param][0..limit-1].join(', ')}, ... )" + } else { + log.error "${error_msg}: ${enums[param].join(', ')})" + } + } else { + log.error "* --${param}: ${ex_json['message']} (${param_val})" + } } } for (ex in causingExceptions) { - printExceptions(ex, params_json, log) + printExceptions(ex, params_json, log, enums) } } diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index 44551e0a..2fc0a9b9 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -19,27 +19,16 @@ class NfcoreTemplate { } // - // Check params.hostnames + // Warn if a -profile or Nextflow config has not been provided to run the pipeline // - public static void hostName(workflow, params, log) { - Map colors = logColours(params.monochrome_logs) - if (params.hostnames) { - try { - def hostname = "hostname".execute().text.trim() - params.hostnames.each { prof, hnames -> - hnames.each { hname -> - if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.info "=${colors.yellow}====================================================${colors.reset}=\n" + - "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + - " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + - " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + - "=${colors.yellow}====================================================${colors.reset}=" - } - } - } - } catch (Exception e) { - log.warn "[$workflow.manifest.name] Could not determine 'hostname' - skipping check. Reason: ${e.message}." - } + public static void checkConfigProvided(workflow, log) { + if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { + log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + + " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + + " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + + " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + + "Please refer to the quick start section and usage docs for the pipeline.\n " } } @@ -168,7 +157,6 @@ class NfcoreTemplate { log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" } } else { - hostName(workflow, params, log) log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" } } diff --git a/lib/Utils.groovy b/lib/Utils.groovy index 18173e98..1b88aec0 100755 --- a/lib/Utils.groovy +++ b/lib/Utils.groovy @@ -37,11 +37,4 @@ class Utils { "===================================================================================" } } - - // - // Join module args with appropriate spacing - // - public static String joinModuleArgs(args_list) { - return ' ' + args_list.join(' ') - } } diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy index f0bb877e..c8d892e6 100755 --- a/lib/WorkflowMain.groovy +++ b/lib/WorkflowMain.groovy @@ -61,6 +61,9 @@ class WorkflowMain { // Print parameter summary log to screen log.info paramsSummaryLog(workflow, params, log) + // Check that a -profile or Nextflow config has been provided to run the pipeline + NfcoreTemplate.checkConfigProvided(workflow, log) + // Check that conda channels are set-up correctly if (params.enable_conda) { Utils.checkCondaChannels(log) @@ -69,9 +72,6 @@ class WorkflowMain { // Check AWS batch settings NfcoreTemplate.awsBatch(workflow, params) - // Check the hostnames against configured profiles - NfcoreTemplate.hostName(workflow, params, log) - // Check input has been provided if (!params.input) { log.error "Please provide an input samplesheet to the pipeline e.g. '--input samplesheet.csv'" diff --git a/modules.json b/modules.json index fe99308c..b742a634 100644 --- a/modules.json +++ b/modules.json @@ -3,12 +3,15 @@ "homePage": "https://github.com/nf-core/mhcquant", "repos": { "nf-core/modules": { + "custom/dumpsoftwareversions": { + "git_sha": "20d8250d9f39ddb05dfb437603aaf99b5c0b2b41" + }, "fastqc": { - "git_sha": "e937c7950af70930d1f34bb961403d9d2aa81c7d" + "git_sha": "9d0cad583b9a71a6509b754fdf589cbfbed08961" }, "multiqc": { - "git_sha": "e937c7950af70930d1f34bb961403d9d2aa81c7d" + "git_sha": "20d8250d9f39ddb05dfb437603aaf99b5c0b2b41" } } } -} +} \ No newline at end of file diff --git a/modules/local/functions.nf b/modules/local/functions.nf deleted file mode 100644 index da9da093..00000000 --- a/modules/local/functions.nf +++ /dev/null @@ -1,68 +0,0 @@ -// -// Utility functions used in nf-core DSL2 module files -// - -// -// Extract name of software tool from process name using $task.process -// -def getSoftwareName(task_process) { - return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() -} - -// -// Function to initialise default values and to generate a Groovy Map of available options for nf-core modules -// -def initOptions(Map args) { - def Map options = [:] - options.args = args.args ?: '' - options.args2 = args.args2 ?: '' - options.args3 = args.args3 ?: '' - options.publish_by_meta = args.publish_by_meta ?: [] - options.publish_dir = args.publish_dir ?: '' - options.publish_files = args.publish_files - options.suffix = args.suffix ?: '' - return options -} - -// -// Tidy up and join elements of a list to return a path string -// -def getPathFromList(path_list) { - def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries - paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes - return paths.join('/') -} - -// -// Function to save/publish module results -// -def saveFiles(Map args) { - if (!args.filename.endsWith('.version.txt')) { - def ioptions = initOptions(args.options) - def path_list = [ ioptions.publish_dir ?: args.publish_dir ] - if (ioptions.publish_by_meta) { - def key_list = ioptions.publish_by_meta instanceof List ? ioptions.publish_by_meta : args.publish_by_meta - for (key in key_list) { - if (args.meta && key instanceof String) { - def path = key - if (args.meta.containsKey(key)) { - path = args.meta[key] instanceof Boolean ? "${key}_${args.meta[key]}".toString() : args.meta[key] - } - path = path instanceof String ? path : '' - path_list.add(path) - } - } - } - if (ioptions.publish_files instanceof Map) { - for (ext in ioptions.publish_files) { - if (args.filename.endsWith(ext.key)) { - def ext_list = path_list.collect() - ext_list.add(ext.value) - return "${getPathFromList(ext_list)}/$args.filename" - } - } - } else if (ioptions.publish_files == null) { - return "${getPathFromList(path_list)}/$args.filename" - } - } -} diff --git a/modules/local/get_software_versions.nf b/modules/local/get_software_versions.nf deleted file mode 100644 index 01220c97..00000000 --- a/modules/local/get_software_versions.nf +++ /dev/null @@ -1,33 +0,0 @@ -// Import generic module functions -include { saveFiles } from './functions' - -params.options = [:] - -process GET_SOFTWARE_VERSIONS { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', meta:[:], publish_by_meta:[]) } - - conda (params.enable_conda ? "conda-forge::python=3.8.3" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/python:3.8.3" - } else { - container "quay.io/biocontainers/python:3.8.3" - } - - cache false - - input: - path versions - - output: - path "software_versions.tsv" , emit: tsv - path 'software_versions_mqc.yaml', emit: yaml - - script: // This script is bundled with the pipeline, in nf-core/mhcquant/bin/ - """ - echo $workflow.manifest.version > pipeline.version.txt - echo $workflow.nextflow.version > nextflow.version.txt - scrape_software_versions.py &> software_versions_mqc.yaml - """ -} diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf index b2e6ad62..9fe13398 100644 --- a/modules/local/samplesheet_check.nf +++ b/modules/local/samplesheet_check.nf @@ -1,31 +1,27 @@ -// Import generic module functions -include { saveFiles } from './functions' - -params.options = [:] - process SAMPLESHEET_CHECK { tag "$samplesheet" - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', meta:[:], publish_by_meta:[]) } conda (params.enable_conda ? "conda-forge::python=3.8.3" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/python:3.8.3" - } else { - container "quay.io/biocontainers/python:3.8.3" - } + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/python:3.8.3' : + 'quay.io/biocontainers/python:3.8.3' }" input: path samplesheet output: - path '*.csv' + path '*.csv' , emit: csv + path "versions.yml", emit: versions script: // This script is bundled with the pipeline, in nf-core/mhcquant/bin/ """ check_samplesheet.py \\ $samplesheet \\ samplesheet.valid.csv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + python: \$(python --version | sed 's/Python //g') + END_VERSIONS """ } diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf b/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf new file mode 100644 index 00000000..934bb467 --- /dev/null +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf @@ -0,0 +1,21 @@ +process CUSTOM_DUMPSOFTWAREVERSIONS { + label 'process_low' + + // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container + conda (params.enable_conda ? "bioconda::multiqc=1.11" : null) + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/multiqc:1.11--pyhdfd78af_0' : + 'quay.io/biocontainers/multiqc:1.11--pyhdfd78af_0' }" + + input: + path versions + + output: + path "software_versions.yml" , emit: yml + path "software_versions_mqc.yml", emit: mqc_yml + path "versions.yml" , emit: versions + + script: + def args = task.ext.args ?: '' + template 'dumpsoftwareversions.py' +} diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml new file mode 100644 index 00000000..5b5b8a60 --- /dev/null +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml @@ -0,0 +1,34 @@ +name: custom_dumpsoftwareversions +description: Custom module used to dump software versions within the nf-core pipeline template +keywords: + - custom + - version +tools: + - custom: + description: Custom module used to dump software versions within the nf-core pipeline template + homepage: https://github.com/nf-core/tools + documentation: https://github.com/nf-core/tools + licence: ['MIT'] +input: + - versions: + type: file + description: YML file containing software versions + pattern: "*.yml" + +output: + - yml: + type: file + description: Standard YML file containing software versions + pattern: "software_versions.yml" + - mqc_yml: + type: file + description: MultiQC custom content YML file containing software versions + pattern: "software_versions_mqc.yml" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + +authors: + - "@drpatelh" + - "@grst" diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py b/modules/nf-core/modules/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py new file mode 100644 index 00000000..d1390392 --- /dev/null +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py @@ -0,0 +1,89 @@ +#!/usr/bin/env python + +import yaml +import platform +from textwrap import dedent + + +def _make_versions_html(versions): + html = [ + dedent( + """\\ + + + + + + + + + + """ + ) + ] + for process, tmp_versions in sorted(versions.items()): + html.append("") + for i, (tool, version) in enumerate(sorted(tmp_versions.items())): + html.append( + dedent( + f"""\\ + + + + + + """ + ) + ) + html.append("") + html.append("
Process Name Software Version
{process if (i == 0) else ''}{tool}{version}
") + return "\\n".join(html) + + +versions_this_module = {} +versions_this_module["${task.process}"] = { + "python": platform.python_version(), + "yaml": yaml.__version__, +} + +with open("$versions") as f: + versions_by_process = yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module + +# aggregate versions by the module name (derived from fully-qualified process name) +versions_by_module = {} +for process, process_versions in versions_by_process.items(): + module = process.split(":")[-1] + try: + assert versions_by_module[module] == process_versions, ( + "We assume that software versions are the same between all modules. " + "If you see this error-message it means you discovered an edge-case " + "and should open an issue in nf-core/tools. " + ) + except KeyError: + versions_by_module[module] = process_versions + +versions_by_module["Workflow"] = { + "Nextflow": "$workflow.nextflow.version", + "$workflow.manifest.name": "$workflow.manifest.version", +} + +versions_mqc = { + "id": "software_versions", + "section_name": "${workflow.manifest.name} Software Versions", + "section_href": "https://github.com/${workflow.manifest.name}", + "plot_type": "html", + "description": "are collected at run time from the software output.", + "data": _make_versions_html(versions_by_module), +} + +with open("software_versions.yml", "w") as f: + yaml.dump(versions_by_module, f, default_flow_style=False) +with open("software_versions_mqc.yml", "w") as f: + yaml.dump(versions_mqc, f, default_flow_style=False) + +with open("versions.yml", "w") as f: + yaml.dump(versions_this_module, f, default_flow_style=False) diff --git a/modules/nf-core/modules/fastqc/functions.nf b/modules/nf-core/modules/fastqc/functions.nf deleted file mode 100644 index da9da093..00000000 --- a/modules/nf-core/modules/fastqc/functions.nf +++ /dev/null @@ -1,68 +0,0 @@ -// -// Utility functions used in nf-core DSL2 module files -// - -// -// Extract name of software tool from process name using $task.process -// -def getSoftwareName(task_process) { - return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() -} - -// -// Function to initialise default values and to generate a Groovy Map of available options for nf-core modules -// -def initOptions(Map args) { - def Map options = [:] - options.args = args.args ?: '' - options.args2 = args.args2 ?: '' - options.args3 = args.args3 ?: '' - options.publish_by_meta = args.publish_by_meta ?: [] - options.publish_dir = args.publish_dir ?: '' - options.publish_files = args.publish_files - options.suffix = args.suffix ?: '' - return options -} - -// -// Tidy up and join elements of a list to return a path string -// -def getPathFromList(path_list) { - def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries - paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes - return paths.join('/') -} - -// -// Function to save/publish module results -// -def saveFiles(Map args) { - if (!args.filename.endsWith('.version.txt')) { - def ioptions = initOptions(args.options) - def path_list = [ ioptions.publish_dir ?: args.publish_dir ] - if (ioptions.publish_by_meta) { - def key_list = ioptions.publish_by_meta instanceof List ? ioptions.publish_by_meta : args.publish_by_meta - for (key in key_list) { - if (args.meta && key instanceof String) { - def path = key - if (args.meta.containsKey(key)) { - path = args.meta[key] instanceof Boolean ? "${key}_${args.meta[key]}".toString() : args.meta[key] - } - path = path instanceof String ? path : '' - path_list.add(path) - } - } - } - if (ioptions.publish_files instanceof Map) { - for (ext in ioptions.publish_files) { - if (args.filename.endsWith(ext.key)) { - def ext_list = path_list.collect() - ext_list.add(ext.value) - return "${getPathFromList(ext_list)}/$args.filename" - } - } - } else if (ioptions.publish_files == null) { - return "${getPathFromList(path_list)}/$args.filename" - } - } -} diff --git a/modules/nf-core/modules/fastqc/main.nf b/modules/nf-core/modules/fastqc/main.nf index 39c327b2..d250eca0 100644 --- a/modules/nf-core/modules/fastqc/main.nf +++ b/modules/nf-core/modules/fastqc/main.nf @@ -1,22 +1,11 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] -options = initOptions(params.options) - process FASTQC { tag "$meta.id" label 'process_medium' - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), meta:meta, publish_by_meta:['id']) } conda (params.enable_conda ? "bioconda::fastqc=0.11.9" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0" - } else { - container "quay.io/biocontainers/fastqc:0.11.9--0" - } + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0' : + 'quay.io/biocontainers/fastqc:0.11.9--0' }" input: tuple val(meta), path(reads) @@ -24,24 +13,32 @@ process FASTQC { output: tuple val(meta), path("*.html"), emit: html tuple val(meta), path("*.zip") , emit: zip - path "*.version.txt" , emit: version + path "versions.yml" , emit: versions script: + def args = task.ext.args ?: '' // Add soft-links to original FastQs for consistent naming in pipeline - def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${meta.id}${options.suffix}" : "${meta.id}" + def prefix = task.ext.prefix ?: "${meta.id}" if (meta.single_end) { """ [ ! -f ${prefix}.fastq.gz ] && ln -s $reads ${prefix}.fastq.gz - fastqc $options.args --threads $task.cpus ${prefix}.fastq.gz - fastqc --version | sed -e "s/FastQC v//g" > ${software}.version.txt + fastqc $args --threads $task.cpus ${prefix}.fastq.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + END_VERSIONS """ } else { """ [ ! -f ${prefix}_1.fastq.gz ] && ln -s ${reads[0]} ${prefix}_1.fastq.gz [ ! -f ${prefix}_2.fastq.gz ] && ln -s ${reads[1]} ${prefix}_2.fastq.gz - fastqc $options.args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz - fastqc --version | sed -e "s/FastQC v//g" > ${software}.version.txt + fastqc $args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + END_VERSIONS """ } } diff --git a/modules/nf-core/modules/fastqc/meta.yml b/modules/nf-core/modules/fastqc/meta.yml index 8eb9953d..b09553a3 100644 --- a/modules/nf-core/modules/fastqc/meta.yml +++ b/modules/nf-core/modules/fastqc/meta.yml @@ -15,6 +15,7 @@ tools: overrepresented sequences. homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ + licence: ['GPL-2.0-only'] input: - meta: type: map @@ -40,10 +41,10 @@ output: type: file description: FastQC report archive pattern: "*_{fastqc.zip}" - - version: + - versions: type: file - description: File containing software version - pattern: "*.{version.txt}" + description: File containing software versions + pattern: "versions.yml" authors: - "@drpatelh" - "@grst" diff --git a/modules/nf-core/modules/multiqc/functions.nf b/modules/nf-core/modules/multiqc/functions.nf deleted file mode 100644 index da9da093..00000000 --- a/modules/nf-core/modules/multiqc/functions.nf +++ /dev/null @@ -1,68 +0,0 @@ -// -// Utility functions used in nf-core DSL2 module files -// - -// -// Extract name of software tool from process name using $task.process -// -def getSoftwareName(task_process) { - return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() -} - -// -// Function to initialise default values and to generate a Groovy Map of available options for nf-core modules -// -def initOptions(Map args) { - def Map options = [:] - options.args = args.args ?: '' - options.args2 = args.args2 ?: '' - options.args3 = args.args3 ?: '' - options.publish_by_meta = args.publish_by_meta ?: [] - options.publish_dir = args.publish_dir ?: '' - options.publish_files = args.publish_files - options.suffix = args.suffix ?: '' - return options -} - -// -// Tidy up and join elements of a list to return a path string -// -def getPathFromList(path_list) { - def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries - paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes - return paths.join('/') -} - -// -// Function to save/publish module results -// -def saveFiles(Map args) { - if (!args.filename.endsWith('.version.txt')) { - def ioptions = initOptions(args.options) - def path_list = [ ioptions.publish_dir ?: args.publish_dir ] - if (ioptions.publish_by_meta) { - def key_list = ioptions.publish_by_meta instanceof List ? ioptions.publish_by_meta : args.publish_by_meta - for (key in key_list) { - if (args.meta && key instanceof String) { - def path = key - if (args.meta.containsKey(key)) { - path = args.meta[key] instanceof Boolean ? "${key}_${args.meta[key]}".toString() : args.meta[key] - } - path = path instanceof String ? path : '' - path_list.add(path) - } - } - } - if (ioptions.publish_files instanceof Map) { - for (ext in ioptions.publish_files) { - if (args.filename.endsWith(ext.key)) { - def ext_list = path_list.collect() - ext_list.add(ext.value) - return "${getPathFromList(ext_list)}/$args.filename" - } - } - } else if (ioptions.publish_files == null) { - return "${getPathFromList(path_list)}/$args.filename" - } - } -} diff --git a/modules/nf-core/modules/multiqc/main.nf b/modules/nf-core/modules/multiqc/main.nf index da780800..3dceb162 100644 --- a/modules/nf-core/modules/multiqc/main.nf +++ b/modules/nf-core/modules/multiqc/main.nf @@ -1,21 +1,10 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] -options = initOptions(params.options) - process MULTIQC { label 'process_medium' - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), meta:[:], publish_by_meta:[]) } - conda (params.enable_conda ? "bioconda::multiqc=1.10.1" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/multiqc:1.10.1--py_0" - } else { - container "quay.io/biocontainers/multiqc:1.10.1--py_0" - } + conda (params.enable_conda ? 'bioconda::multiqc=1.11' : null) + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/multiqc:1.11--pyhdfd78af_0' : + 'quay.io/biocontainers/multiqc:1.11--pyhdfd78af_0' }" input: path multiqc_files @@ -24,12 +13,16 @@ process MULTIQC { path "*multiqc_report.html", emit: report path "*_data" , emit: data path "*_plots" , optional:true, emit: plots - path "*.version.txt" , emit: version + path "versions.yml" , emit: versions script: - def software = getSoftwareName(task.process) + def args = task.ext.args ?: '' """ - multiqc -f $options.args . - multiqc --version | sed -e "s/multiqc, version //g" > ${software}.version.txt + multiqc -f $args . + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + multiqc: \$( multiqc --version | sed -e "s/multiqc, version //g" ) + END_VERSIONS """ } diff --git a/modules/nf-core/modules/multiqc/meta.yml b/modules/nf-core/modules/multiqc/meta.yml index 532a8bb1..63c75a45 100644 --- a/modules/nf-core/modules/multiqc/meta.yml +++ b/modules/nf-core/modules/multiqc/meta.yml @@ -11,6 +11,7 @@ tools: It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. homepage: https://multiqc.info/ documentation: https://multiqc.info/docs/ + licence: ['GPL-3.0-or-later'] input: - multiqc_files: type: file @@ -29,10 +30,10 @@ output: type: file description: Plots created by MultiQC pattern: "*_data" - - version: + - versions: type: file - description: File containing software version - pattern: "*.{version.txt}" + description: File containing software versions + pattern: "versions.yml" authors: - "@abhi18av" - "@bunop" diff --git a/nextflow.config b/nextflow.config index f99f3b9d..9f31d63d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -26,7 +26,6 @@ params { // Boilerplate options outdir = './results' tracedir = "${params.outdir}/pipeline_info" - publish_dir_mode = 'copy' email = null email_on_fail = null plaintext_email = false @@ -34,14 +33,12 @@ params { help = false validate_params = true show_hidden_params = false - schema_ignore_params = 'genomes,modules' + schema_ignore_params = 'genomes' enable_conda = false - singularity_pull_docker_container = false // Config options custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" - hostnames = [:] config_profile_description = null config_profile_contact = null config_profile_url = null @@ -58,9 +55,6 @@ params { // Load base.config by default for all pipelines includeConfig 'conf/base.config' -// Load modules.config for DSL2 module specific options -includeConfig 'conf/modules.config' - // Load nf-core custom profiles from different Institutions try { includeConfig "${params.custom_config_base}/nfcore_custom.config" @@ -68,13 +62,6 @@ try { System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") } -// Load igenomes.config if required -if (!params.igenomes_ignore) { - includeConfig 'conf/igenomes.config' -} else { - params.genomes = [:] -} - profiles { debug { process.beforeScript = 'echo $HOSTNAME' } conda { @@ -126,11 +113,22 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } +// Load igenomes.config if required +if (!params.igenomes_ignore) { + includeConfig 'conf/igenomes.config' +} else { + params.genomes = [:] +} + // Export these variables to prevent local Python/R libraries from conflicting with those in the container +// The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. +// See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. + env { PYTHONNOUSERSITE = 1 R_PROFILE_USER = "/.Rprofile" R_ENVIRON_USER = "/.Renviron" + JULIA_DEPOT_PATH = "/usr/local/share/julia" } // Capture exit codes from upstream processes when piping @@ -156,14 +154,17 @@ dag { manifest { name = 'nf-core/mhcquant' - author = 'Leon Bichmann' + author = 'Leon Bichmann, Marissa Dubbelaar' homePage = 'https://github.com/nf-core/mhcquant' description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' - nextflowVersion = '!>=21.04.0' - version = '1.6.1' + nextflowVersion = '!>=21.10.3' + version = '2.1.0' } +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' + // Function to ensure that resource requirements don't go beyond // a maximum limit def check_max(obj, type) { diff --git a/nextflow_schema.json b/nextflow_schema.json index f729b335..f9190be0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -104,12 +104,6 @@ "help_text": "If you're running offline, Nextflow will not be able to fetch the institutional config files from the internet. If you don't need them, then this is not a problem. If you do need them, you should download the files from the repo and tell Nextflow where to find them with this parameter.", "fa_icon": "fas fa-users-cog" }, - "hostnames": { - "type": "string", - "description": "Institutional configs hostname.", - "hidden": true, - "fa_icon": "fas fa-users-cog" - }, "config_profile_name": { "type": "string", "description": "Institutional config name.", @@ -184,22 +178,6 @@ "fa_icon": "fas fa-question-circle", "hidden": true }, - "publish_dir_mode": { - "type": "string", - "default": "copy", - "description": "Method used to save pipeline results to output directory.", - "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", - "fa_icon": "fas fa-copy", - "enum": [ - "symlink", - "rellink", - "link", - "copy", - "copyNoFollow", - "move" - ], - "hidden": true - }, "email_on_fail": { "type": "string", "description": "Email address for completion summary, only when pipeline fails.", @@ -260,13 +238,6 @@ "description": "Run this workflow with Conda. You can also use '-profile conda' instead of providing this parameter.", "hidden": true, "fa_icon": "fas fa-bacon" - }, - "singularity_pull_docker_container": { - "type": "boolean", - "description": "Instead of directly downloading Singularity images for use with Singularity, force the workflow to pull and convert Docker containers instead.", - "hidden": true, - "fa_icon": "fas fa-toolbox", - "help_text": "This may be useful for example if you are unable to directly pull Singularity containers to run the pipeline due to http/https proxy issues." } } } diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf index b664bc8c..cddcbb3c 100644 --- a/subworkflows/local/input_check.nf +++ b/subworkflows/local/input_check.nf @@ -2,9 +2,7 @@ // Check input samplesheet and get read channels // -params.options = [:] - -include { SAMPLESHEET_CHECK } from '../../modules/local/samplesheet_check' addParams( options: params.options ) +include { SAMPLESHEET_CHECK } from '../../modules/local/samplesheet_check' workflow INPUT_CHECK { take: @@ -12,12 +10,14 @@ workflow INPUT_CHECK { main: SAMPLESHEET_CHECK ( samplesheet ) + .csv .splitCsv ( header:true, sep:',' ) .map { create_fastq_channels(it) } .set { reads } emit: - reads // channel: [ val(meta), [ reads ] ] + reads // channel: [ val(meta), [ reads ] ] + versions = SAMPLESHEET_CHECK.out.versions // channel: [ versions.yml ] } // Function to get list of [ meta, [ fastq_1, fastq_2 ] ] diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index ffaf7407..d4c93591 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -32,18 +32,10 @@ ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multi ======================================================================================== */ -// Don't overwrite global params.modules, create a copy instead and use that within the main script. -def modules = params.modules.clone() - -// -// MODULE: Local to the pipeline -// -include { GET_SOFTWARE_VERSIONS } from '../modules/local/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) - // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // -include { INPUT_CHECK } from '../subworkflows/local/input_check' addParams( options: [:] ) +include { INPUT_CHECK } from '../subworkflows/local/input_check' /* ======================================================================================== @@ -51,14 +43,12 @@ include { INPUT_CHECK } from '../subworkflows/local/input_check' addParams( opti ======================================================================================== */ -def multiqc_options = modules['multiqc'] -multiqc_options.args += params.multiqc_title ? Utils.joinModuleArgs(["--title \"$params.multiqc_title\""]) : '' - // // MODULE: Installed directly from nf-core/modules // -include { FASTQC } from '../modules/nf-core/modules/fastqc/main' addParams( options: modules['fastqc'] ) -include { MULTIQC } from '../modules/nf-core/modules/multiqc/main' addParams( options: multiqc_options ) +include { FASTQC } from '../modules/nf-core/modules/fastqc/main' +include { MULTIQC } from '../modules/nf-core/modules/multiqc/main' +include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/modules/custom/dumpsoftwareversions/main' /* ======================================================================================== @@ -71,7 +61,7 @@ def multiqc_report = [] workflow MHCQUANT { - ch_software_versions = Channel.empty() + ch_versions = Channel.empty() // // SUBWORKFLOW: Read in samplesheet, validate and stage input files @@ -79,6 +69,7 @@ workflow MHCQUANT { INPUT_CHECK ( ch_input ) + ch_versions = ch_versions.mix(INPUT_CHECK.out.versions) // // MODULE: Run FastQC @@ -86,21 +77,10 @@ workflow MHCQUANT { FASTQC ( INPUT_CHECK.out.reads ) - ch_software_versions = ch_software_versions.mix(FASTQC.out.version.first().ifEmpty(null)) + ch_versions = ch_versions.mix(FASTQC.out.versions.first()) - // - // MODULE: Pipeline reporting - // - ch_software_versions - .map { it -> if (it) [ it.baseName, it ] } - .groupTuple() - .map { it[1][0] } - .flatten() - .collect() - .set { ch_software_versions } - - GET_SOFTWARE_VERSIONS ( - ch_software_versions.map { it }.collect() + CUSTOM_DUMPSOFTWAREVERSIONS ( + ch_versions.unique().collectFile(name: 'collated_versions.yml') ) // @@ -113,14 +93,14 @@ workflow MHCQUANT { ch_multiqc_files = ch_multiqc_files.mix(Channel.from(ch_multiqc_config)) ch_multiqc_files = ch_multiqc_files.mix(ch_multiqc_custom_config.collect().ifEmpty([])) ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(GET_SOFTWARE_VERSIONS.out.yaml.collect()) + ch_multiqc_files = ch_multiqc_files.mix(CUSTOM_DUMPSOFTWAREVERSIONS.out.mqc_yml.collect()) ch_multiqc_files = ch_multiqc_files.mix(FASTQC.out.zip.collect{it[1]}.ifEmpty([])) MULTIQC ( ch_multiqc_files.collect() ) - multiqc_report = MULTIQC.out.report.toList() - ch_software_versions = ch_software_versions.mix(MULTIQC.out.version.ifEmpty(null)) + multiqc_report = MULTIQC.out.report.toList() + ch_versions = ch_versions.mix(MULTIQC.out.versions) } /* From c7afb0b95381949e6d21f94c98ba39a83c96b359 Mon Sep 17 00:00:00 2001 From: jonas Date: Wed, 19 Jan 2022 18:47:11 +0100 Subject: [PATCH 02/88] fix #184 --- bin/variants2fasta.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/bin/variants2fasta.py b/bin/variants2fasta.py index 33c63f26..b1e68d3f 100755 --- a/bin/variants2fasta.py +++ b/bin/variants2fasta.py @@ -59,7 +59,7 @@ def get_type(ref, alt): for co in info.split(","): #Allele|Consequence|IMPACT|SYMBOL|Gene|Feature_type|Feature|BIOTYPE|EXON|INTRON|HGVSc|HGVSp|cDNA_position|CDS_position|Protein_position|Amino_acids|Codons|Existing_variation|DISTANCE|STRAND|FLAGS|SYMBOL_SOURCE|HGNC_ID|TSL|APPRIS|SIFT|PolyPhen|AF|AFR_AF|AMR_AF|EAS_AF|EUR_AF|SAS_AF|AA_AF|EA_AF|gnomAD_AF|gnomAD_AFR_AF|gnomAD_AMR_AF|gnomAD_ASJ_AF|gnomAD_EAS_AF|gnomAD_FIN_AF|gnomAD_NFE_AF|gnomAD_OTH_AF|gnomAD_SAS_AF|CLIN_SIG|SOMATIC|PHENO|PUBMED|MOTIF_NAME|MOTIF_POS|HIGH_INF_POS|MOTIF_SCORE_CHANGE"> - _,var_type,_,gene,_,transcript_type,transcript_id,_,_,_,_,_,_,transcript_pos,prot_pos,aa_mutation = co.strip().split("|")[:16] + _,var_type,_,gene,_,transcript_type,transcript_id,_,_,_,_,_,transcript_pos,_,prot_pos,aa_mutation = co.strip().split("|")[:16] HGNC_ID=co.strip().split("|")[22] #pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) @@ -73,7 +73,7 @@ def get_type(ref, alt): #positioning in Fred2 is 0-based!!! if transcript_pos != "": - coding[transcript_id] = MutationSyntax(transcript_id, int(transcript_pos)-1, + coding[transcript_id] = MutationSyntax(transcript_id, int(transcript_pos.split('/')[0])-1, -1 if prot_pos == "" else int(prot_pos)-1, co, "", geneID=HGNC_ID) #is variant synonymous? From 0a30865da8de7d9ec15843ad91becc5ae7c843ae Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 15 Mar 2022 20:58:26 +0000 Subject: [PATCH 03/88] Template update for nf-core/tools version 2.3 --- .github/ISSUE_TEMPLATE/bug_report.yml | 1 - .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 6 +- .github/workflows/awstest.yml | 6 +- .github/workflows/ci.yml | 4 +- .github/workflows/linting.yml | 28 +- .gitpod.yml | 14 + .nf-core.yml | 1 + .yamllint.yml | 6 + CHANGELOG.md | 2 +- README.md | 6 +- assets/nf-core-mhcquant_logo_light.png | Bin 288 -> 10923 bytes bin/check_samplesheet.py | 346 ++++++++++++++------- conf/base.config | 4 +- conf/igenomes.config | 80 ++--- conf/modules.config | 18 +- conf/test.config | 6 +- conf/test_full.config | 6 +- docs/images/nf-core-mhcquant_logo_dark.png | Bin 0 -> 72464 bytes docs/usage.md | 21 +- lib/NfcoreSchema.groovy | 4 +- lib/Utils.groovy | 4 +- lib/WorkflowMhcquant.groovy | 4 +- main.nf | 24 +- nextflow.config | 20 +- nextflow_schema.json | 23 +- subworkflows/local/input_check.nf | 18 +- workflows/mhcquant.nf | 28 +- 28 files changed, 421 insertions(+), 261 deletions(-) create mode 100644 .gitpod.yml create mode 100644 .nf-core.yml create mode 100644 .yamllint.yml diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 816a6f87..11baf3ec 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -1,4 +1,3 @@ - name: Bug report description: Report something that is broken or incorrect labels: bug diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 90bc342a..eeb1e55f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -19,7 +19,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker` --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index df3aefaa..2940644e 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: nf-core/tower-action@v2 + uses: nf-core/tower-action@v3 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters @@ -31,4 +31,6 @@ jobs: "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-${{ github.sha }}" } profiles: test_full,aws_tower - pre_run_script: 'export NXF_VER=21.10.3' + nextflow_config: | + process.errorStrategy = 'retry' + process.maxRetries = 3 diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 15e5b355..71da6865 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: nf-core/tower-action@v2 + uses: nf-core/tower-action@v3 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} @@ -25,4 +25,6 @@ jobs: "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-test-${{ github.sha }}" } profiles: test,aws_tower - pre_run_script: 'export NXF_VER=21.10.3' + nextflow_config: | + process.errorStrategy = 'retry' + process.maxRetries = 3 diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 852f83fe..e85768fc 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,7 +14,7 @@ env: jobs: test: - name: Run workflow tests + name: Run pipeline with test data # Only run on push if this is the nf-core dev branch (merged PRs) if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} runs-on: ubuntu-latest @@ -47,4 +47,4 @@ jobs: # For example: adding multiple test runs with different parameters # Remember that you can parallelise this by using strategy.matrix run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 3b448773..fda934c0 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -12,9 +12,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - - uses: actions/setup-node@v1 - with: - node-version: '10' + - uses: actions/setup-node@v2 - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint @@ -51,9 +49,7 @@ jobs: steps: - uses: actions/checkout@v2 - - uses: actions/setup-node@v1 - with: - node-version: '10' + - uses: actions/setup-node@v2 - name: Install editorconfig-checker run: npm install -g editorconfig-checker @@ -64,14 +60,13 @@ jobs: YAML: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v1 - - uses: actions/setup-node@v1 + - name: Checkout + uses: actions/checkout@master + - name: 'Yamllint' + uses: karancode/yamllint-github-action@master with: - node-version: '10' - - name: Install yaml-lint - run: npm install -g yaml-lint - - name: Run yaml-lint - run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml" -o -name "*.yaml") + yamllint_file_or_dir: '.' + yamllint_config_filepath: '.yamllint.yml' # If the above check failed, post a comment on the PR explaining the failure - name: Post PR comment @@ -84,10 +79,11 @@ jobs: To keep the code consistent with lots of contributors, we run automated code consistency checks. To fix this CI test, please run: - * Install `yaml-lint` - * [Install `npm`](https://www.npmjs.com/get-npm) then [install `yaml-lint`](https://www.npmjs.com/package/yaml-lint) (`npm install -g yaml-lint`) + * Install `yamllint` + * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) + instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) * Fix the markdown errors - * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml")` + * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml") -c ./.yamllint.yml` * Fix any reported errors in your YAML files Once you push these changes the test should pass, and you can hide this comment :+1: diff --git a/.gitpod.yml b/.gitpod.yml new file mode 100644 index 00000000..b7d4cee1 --- /dev/null +++ b/.gitpod.yml @@ -0,0 +1,14 @@ +image: nfcore/gitpod:latest + +vscode: + extensions: # based on nf-core.nf-core-extensionpack + - codezombiech.gitignore # Language support for .gitignore files + # - cssho.vscode-svgviewer # SVG viewer + - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + # - nextflow.nextflow # Nextflow syntax highlighting + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code diff --git a/.nf-core.yml b/.nf-core.yml new file mode 100644 index 00000000..3805dc81 --- /dev/null +++ b/.nf-core.yml @@ -0,0 +1 @@ +repository_type: pipeline diff --git a/.yamllint.yml b/.yamllint.yml new file mode 100644 index 00000000..d466deec --- /dev/null +++ b/.yamllint.yml @@ -0,0 +1,6 @@ +extends: default + +rules: + document-start: disable + line-length: disable + truthy: disable diff --git a/CHANGELOG.md b/CHANGELOG.md index 4e81e18c..81c64094 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.1.0 - [date] +## v2.2.0 - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/README.md b/README.md index 42b4e386..ce9df5c6 100644 --- a/README.md +++ b/README.md @@ -40,14 +40,14 @@ On release, automated continuous integration tests run the pipeline on a full-si 3. Download the pipeline and test it on a minimal dataset with a single command: ```console - nextflow run nf-core/mhcquant -profile test,YOURPROFILE + nextflow run nf-core/mhcquant -profile test,YOURPROFILE --outdir ``` Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. > * The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. > * Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. - > * If you are using `singularity` and are persistently observing issues downloading Singularity images directly due to timeout or network issues, then you can use the `--singularity_pull_docker_container` parameter to pull and convert the Docker image instead. Alternatively, you can use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. + > * If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. > * If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. 4. Start running your own analysis! @@ -55,7 +55,7 @@ On release, automated continuous integration tests run the pipeline on a full-si ```console - nextflow run nf-core/mhcquant -profile --input samplesheet.csv --genome GRCh37 + nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile ``` ## Documentation diff --git a/assets/nf-core-mhcquant_logo_light.png b/assets/nf-core-mhcquant_logo_light.png index dee3db82069b61e9a5380d940355f47ff565057c..c470ddb2869736380dac734457e364fcde9d5c18 100644 GIT binary patch literal 10923 zcmb_?byQSe^zSf3qjZ&$3vUpJbok$ilO;gP1Ol;vwAEEi0t)sEgS)Iv1G`Y&b>l^PdJcKf5~D7| z^c>M~Mvw8{;NUfzu7ki?ZxRRuI5f(CfGZS!e|e<7W1~(+M}ha+>jAhTPQo~mkb)EZ z-i2|E-XU+8eyBUq*>Lmf=3k2#-EiCjQR7EG}BC}^`ZSXqZ&fv@jj4#NI6u=x zlkBH8NLGOX+Fe8iNUaL+JwQ|Kx4RZkSsvjVpp{=A^TKp{*Ij99lz|y6ve&b5*k6)t2u>gLqkUS1Yt=zym$v)Ca~LnB>= z6IvW^j`g9Zrt@XQ>PDF|P1G0uHC7rA)vnCXKJB6OGd_giz5HlQ&CO~JJ-d7n9U4dl z-z3NSTa_EPQT&X=e2ROn8o;+I(<;WH<(Ov-~; zgx!N_l~j8A$Jv!_yx_~=U&jW2!5h$VkdIeHr~vCvUho&tp8|h9nI&Gz7z`fykf>LjSAAQ(704)4F+JN^lIGn>)jn&!NhQ&sK&??7 z^)uAk!~scum~{?qO#!}RjaG{AoPKu<;?4K@+pSc*=57}T^_ut-`Hp0q8$q_ODm7OH z&Q%^5#5_gU8+|I_wV48=%NY;CgJE3@b0G=96kxO#BHz+?vj4H(-|nk|?Ykj9v@pAY zL4VC!MCBDU#QuAY=N3y-eUgEzbfoc$iF$z+SWj=eYO2I4>2*bkS=&C33oyPkusa z3PHIgh+Ucen6Lz6tLD@}e{bw^j(K%D0aeyUZ<*NbdxA)rn1wssao!#r^s@$p_fE}& zn?jiQF?xjf+j5 zpf}CTc_iTDPX^P?U#DMt@zg2*%OYW8l4XR>@F;;jiv=ro0(Vl?OH?dQsU*&Aqhnzn zT2k5g-5z)RIaNSir)8g-Q+SXcI`|cI z7>+z>C0(F2bxF0Jvr61ku7S^@VQ|CV_2#~k&s(mULuIt@DARb!YXxc9mRii&lXo?c zpAR@5Qv~n>Cd&AmfR&_1@A$gEQG=)Ks80dGzT!b5WM+@sRX;sDpO)++Pb93OnukiX zt_*74<3zl*o(rbDz@gMWaTCul72bWGx-(YE)_kd=m-rlA4g3kxCJvTU-*~Gz0q?_e zaS6h0uln`;&|nU(wJL$`;f6^V|GKT0aK`6@C;|@Glypm{=^){g<7)?#*$^ zz-(!V4u_FtL80-(fCN5$ZJrCY>VoA*%+F@;Y4v@bxEI(nJxkYX1Fe!z1uT(ySjCs8 zbbCk+WsEj>Y6{G+2skMl_QFcn=FQhksoKq^f||c}{lNxS!+^-~mnS28hn%1ss9h|g zzPrx<2n}myzh@@A`&l`239n6fTQENARw(;yle4$l>`K!G{S!e14D)09n^dej85Fi) zAK%dX<9N?!M_k~e#U8@Z|_%y(rM^kwC^JCVfKVC0)2RUWum;0m+ak>yEqAB+Ox z2J5WL^R%*$d9_pEhRXgyQ*K!Ubsl8XI+P=0v)0?4aQ=mif53lsZhhtJwf{l4W6PDlw{!C8WQYn+7F2I}u@Nj> z*m~IFJa+R>oR*H+mpE*N`ds#l#vFS2KP}Y7*;#Ow>9%>L4$^zUs>YcVu*#<0X4l7~$8czuU_iywYObPQLaH2D7mmmAZ))vL}#lq zM+b9G(@JN1-n~d7Qp^7o2)2@kH6OlyjkOsxk>57M1H-hxfroPeZ8gXznKMm;2xu*t zpT~);Mo|<<6BfUhbq*vyhCa{{urSzXj$tZ&NpA`)&Js9H)~f*S#4n`)=CV~B0nMnQwk zuf9Kt*`tqYVG$MGQy&;(b~LAGOZl_`n1O4V!Px`AsLLoGHwkbehM?NVg>kZn54fm< zlGj9o0Hy5tuxig9S0`CT(_@7@uv~hgK3)d(_;ErJRe8Hz>_|xjHM#v`4hS#TTf}Gn z_lzGE9iA~RE5RISP?;x|VjbrRE^|~gh#*ZG!c4SmvvGaT3+?Frpq;94)SKXY>(@8K zy*a;nUFtq=;iDwRpcFs|fS?P*vY z^iJJ9$_0sivnM;$N6#ZetsPO+Be31-qDnVo` ziDGEGN4en!Hkb~_t}^I$T}QAa0So}0pNdEQfV*<(5=gBjRt(*RASp@qhN-{xb>inf zVy)lWn|$719e2C!!=+UE@-&Wx$q~~`+0|#+RryonbfaZO5#gVT7fo_7@x1>_J2I`; z7uNMe;1@DWEe*;>$4Zb4L~gUaGDR6{X5{mJ-BgXNH{*Zmtmk^YU|qlaR2x3x4OeYx zA+I9f#O0*Y1dE}=xd6dQzL^9dKw<7)-mFMNlr;Ugh5Ner##K4OzjQm)PEXvq65VdR z-9H)B=g;Cw(@EE>WCN}S>Cj4g{rijg2BLWeDsmdKh0E<{la2HFxG5voe{rrzV6R=r z@5;yjeBN5P#ddUSReL8~@l1SqtP3@<$}u!$J-3S!7Gt$OW6Y&fRimf?o*H#`HdFOu zrO6tjj~deOvN-S><}wr6a(tNH**>Z_k4j{4}G_*&prLfs3yfGKjC3dNJP>wwg%`dt!``pr%%B@UEEjU>HJfw zFfpBXJ94{WaOn@G+~#sL=1S~K=h5KL;CMd6wSUVb=`sPZE|J~kr6+HFMqo*qdWo54 zdq(0e*CmYeCjP_fFX3fv_ckYZ9jWJt*G@;^zJK|ZM+XYh zQ0#HS;IKG-WYpSI70&8bkg}S5gg$uUC2w^{4=V-T9VO|>~w#kv2sU|KDt}0O&^5OXo+;g-LfQCgraE;nKk z7=h)o;JV71@mcnk+PU<7d4x({bJ}dNeUF!>RgaLo;Eei~PZGuDHHd4>)?L?0I4)m3 zDnxO5MOetfWd16Dyw9mgt@10Jr>>zi{TRx_CZq$w>R67XiM5=taZZ#KXlG0!Nk=H= zC(0mQ?qm7v&<3b@OV=MWSFO?Z?53Btc-+w2EK%Wie?PY2h77>r_WF#S?+RrEA6drm zr&d+HQ-JP0W+lQ(=V~i9DvV}o1oojgGl*xtZ{Q`bCAjl?&<+2YnXGX~z^&6SaBb9W z7Q7PKgo>Jd+g5BGko^Eic%t6(IwE%IY=^(r&^$Dk^jG9e@|Nx6A2-%KY5CwdQfN6P z*Judyx#z?mvGgwo3U@a6T#!gC7iN~#YNue{cjny7LWH4(lBgxXWps7t?;_Wc#iNl5 zAAdHySL;{bEMNOS{)JZGL`xNG8l4D9m_({8ua@Wg%|3bZvbD>jSP@G+Ys}716*7uV#n=Z{M$zSFPLN&@fbPc2%Tx-gv`kz0?P1L#c_k4`9YsQi&I(jA|X=5+C_Qibgo|R$lCP3Lx3D#wGf! 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The order of rows is maintained. + """ -def print_error(error, context="Line", context_str=""): - error_str = "ERROR: Please check samplesheet -> {}".format(error) - if context != "" and context_str != "": - error_str = "ERROR: Please check samplesheet -> {}\n{}: '{}'".format( - error, context.strip(), context_str.strip() + VALID_FORMATS = ( + ".fq.gz", + ".fastq.gz", + ) + + def __init__( + self, + sample_col="sample", + first_col="fastq_1", + second_col="fastq_2", + single_col="single_end", + **kwargs, + ): + """ + Initialize the row checker with the expected column names. + + Args: + sample_col (str): The name of the column that contains the sample name + (default "sample"). + first_col (str): The name of the column that contains the first (or only) + FASTQ file path (default "fastq_1"). + second_col (str): The name of the column that contains the second (if any) + FASTQ file path (default "fastq_2"). + single_col (str): The name of the new column that will be inserted and + records whether the sample contains single- or paired-end sequencing + reads (default "single_end"). + + """ + super().__init__(**kwargs) + self._sample_col = sample_col + self._first_col = first_col + self._second_col = second_col + self._single_col = single_col + self._seen = set() + self.modified = [] + + def validate_and_transform(self, row): + """ + Perform all validations on the given row and insert the read pairing status. + + Args: + row (dict): A mapping from column headers (keys) to elements of that row + (values). + + """ + self._validate_sample(row) + self._validate_first(row) + self._validate_second(row) + self._validate_pair(row) + self._seen.add((row[self._sample_col], row[self._first_col])) + self.modified.append(row) + + def _validate_sample(self, row): + """Assert that the sample name exists and convert spaces to underscores.""" + assert len(row[self._sample_col]) > 0, "Sample input is required." + # Sanitize samples slightly. + row[self._sample_col] = row[self._sample_col].replace(" ", "_") + + def _validate_first(self, row): + """Assert that the first FASTQ entry is non-empty and has the right format.""" + assert len(row[self._first_col]) > 0, "At least the first FASTQ file is required." + self._validate_fastq_format(row[self._first_col]) + + def _validate_second(self, row): + """Assert that the second FASTQ entry has the right format if it exists.""" + if len(row[self._second_col]) > 0: + self._validate_fastq_format(row[self._second_col]) + + def _validate_pair(self, row): + """Assert that read pairs have the same file extension. Report pair status.""" + if row[self._first_col] and row[self._second_col]: + row[self._single_col] = False + assert ( + Path(row[self._first_col]).suffixes == Path(row[self._second_col]).suffixes + ), "FASTQ pairs must have the same file extensions." + else: + row[self._single_col] = True + + def _validate_fastq_format(self, filename): + """Assert that a given filename has one of the expected FASTQ extensions.""" + assert any(filename.endswith(extension) for extension in self.VALID_FORMATS), ( + f"The FASTQ file has an unrecognized extension: {filename}\n" + f"It should be one of: {', '.join(self.VALID_FORMATS)}" ) - print(error_str) - sys.exit(1) + def validate_unique_samples(self): + """ + Assert that the combination of sample name and FASTQ filename is unique. + + In addition to the validation, also rename the sample if more than one sample, + FASTQ file combination exists. + + """ + assert len(self._seen) == len(self.modified), "The pair of sample name and FASTQ must be unique." + if len({pair[0] for pair in self._seen}) < len(self._seen): + counts = Counter(pair[0] for pair in self._seen) + seen = Counter() + for row in self.modified: + sample = row[self._sample_col] + seen[sample] += 1 + if counts[sample] > 1: + row[self._sample_col] = f"{sample}_T{seen[sample]}" + + +def sniff_format(handle): + """ + Detect the tabular format. + + Args: + handle (text file): A handle to a `text file`_ object. The read position is + expected to be at the beginning (index 0). + + Returns: + csv.Dialect: The detected tabular format. + + .. _text file: + https://docs.python.org/3/glossary.html#term-text-file -# TODO nf-core: Update the check_samplesheet function -def check_samplesheet(file_in, file_out): """ - This function checks that the samplesheet follows the following structure: + peek = handle.read(2048) + sniffer = csv.Sniffer() + if not sniffer.has_header(peek): + logger.critical(f"The given sample sheet does not appear to contain a header.") + sys.exit(1) + dialect = sniffer.sniff(peek) + handle.seek(0) + return dialect - sample,fastq_1,fastq_2 - SAMPLE_PE,SAMPLE_PE_RUN1_1.fastq.gz,SAMPLE_PE_RUN1_2.fastq.gz - SAMPLE_PE,SAMPLE_PE_RUN2_1.fastq.gz,SAMPLE_PE_RUN2_2.fastq.gz - SAMPLE_SE,SAMPLE_SE_RUN1_1.fastq.gz, - For an example see: - https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv +def check_samplesheet(file_in, file_out): """ + Check that the tabular samplesheet has the structure expected by nf-core pipelines. - sample_mapping_dict = {} - with open(file_in, "r") as fin: + Validate the general shape of the table, expected columns, and each row. Also add + an additional column which records whether one or two FASTQ reads were found. - ## Check header - MIN_COLS = 2 - # TODO nf-core: Update the column names for the input samplesheet - HEADER = ["sample", "fastq_1", "fastq_2"] - header = [x.strip('"') for x in fin.readline().strip().split(",")] - if header[: len(HEADER)] != HEADER: - print("ERROR: Please check samplesheet header -> {} != {}".format(",".join(header), ",".join(HEADER))) - sys.exit(1) + Args: + file_in (pathlib.Path): The given tabular samplesheet. The format can be either + CSV, TSV, or any other format automatically recognized by ``csv.Sniffer``. + file_out (pathlib.Path): Where the validated and transformed samplesheet should + be created; always in CSV format. - ## Check sample entries - for line in fin: - lspl = [x.strip().strip('"') for x in line.strip().split(",")] - - # Check valid number of columns per row - if len(lspl) < len(HEADER): - print_error( - "Invalid number of columns (minimum = {})!".format(len(HEADER)), - "Line", - line, - ) - num_cols = len([x for x in lspl if x]) - if num_cols < MIN_COLS: - print_error( - "Invalid number of populated columns (minimum = {})!".format(MIN_COLS), - "Line", - line, - ) - - ## Check sample name entries - sample, fastq_1, fastq_2 = lspl[: len(HEADER)] - sample = sample.replace(" ", "_") - if not sample: - print_error("Sample entry has not been specified!", "Line", line) - - ## Check FastQ file extension - for fastq in [fastq_1, fastq_2]: - if fastq: - if fastq.find(" ") != -1: - print_error("FastQ file contains spaces!", "Line", line) - if not fastq.endswith(".fastq.gz") and not fastq.endswith(".fq.gz"): - print_error( - "FastQ file does not have extension '.fastq.gz' or '.fq.gz'!", - "Line", - line, - ) - - ## Auto-detect paired-end/single-end - sample_info = [] ## [single_end, fastq_1, fastq_2] - if sample and fastq_1 and fastq_2: ## Paired-end short reads - sample_info = ["0", fastq_1, fastq_2] - elif sample and fastq_1 and not fastq_2: ## Single-end short reads - sample_info = ["1", fastq_1, fastq_2] - else: - print_error("Invalid combination of columns provided!", "Line", line) - - ## Create sample mapping dictionary = { sample: [ single_end, fastq_1, fastq_2 ] } - if sample not in sample_mapping_dict: - sample_mapping_dict[sample] = [sample_info] - else: - if sample_info in sample_mapping_dict[sample]: - print_error("Samplesheet contains duplicate rows!", "Line", line) - else: - sample_mapping_dict[sample].append(sample_info) - - ## Write validated samplesheet with appropriate columns - if len(sample_mapping_dict) > 0: - out_dir = os.path.dirname(file_out) - make_dir(out_dir) - with open(file_out, "w") as fout: - fout.write(",".join(["sample", "single_end", "fastq_1", "fastq_2"]) + "\n") - for sample in sorted(sample_mapping_dict.keys()): - - ## Check that multiple runs of the same sample are of the same datatype - if not all(x[0] == sample_mapping_dict[sample][0][0] for x in sample_mapping_dict[sample]): - print_error("Multiple runs of a sample must be of the same datatype!", "Sample: {}".format(sample)) - - for idx, val in enumerate(sample_mapping_dict[sample]): - fout.write(",".join(["{}_T{}".format(sample, idx + 1)] + val) + "\n") - else: - print_error("No entries to process!", "Samplesheet: {}".format(file_in)) - - -def main(args=None): - args = parse_args(args) - check_samplesheet(args.FILE_IN, args.FILE_OUT) + Example: + This function checks that the samplesheet follows the following structure, + see also the `viral recon samplesheet`_:: + + sample,fastq_1,fastq_2 + SAMPLE_PE,SAMPLE_PE_RUN1_1.fastq.gz,SAMPLE_PE_RUN1_2.fastq.gz + SAMPLE_PE,SAMPLE_PE_RUN2_1.fastq.gz,SAMPLE_PE_RUN2_2.fastq.gz + SAMPLE_SE,SAMPLE_SE_RUN1_1.fastq.gz, + + .. _viral recon samplesheet: + https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv + + """ + required_columns = {"sample", "fastq_1", "fastq_2"} + # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. + with file_in.open(newline="") as in_handle: + reader = csv.DictReader(in_handle, dialect=sniff_format(in_handle)) + # Validate the existence of the expected header columns. + if not required_columns.issubset(reader.fieldnames): + logger.critical(f"The sample sheet **must** contain the column headers: {', '.join(required_columns)}.") + sys.exit(1) + # Validate each row. + checker = RowChecker() + for i, row in enumerate(reader): + try: + checker.validate_and_transform(row) + except AssertionError as error: + logger.critical(f"{str(error)} On line {i + 2}.") + sys.exit(1) + checker.validate_unique_samples() + header = list(reader.fieldnames) + header.insert(1, "single_end") + # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. + with file_out.open(mode="w", newline="") as out_handle: + writer = csv.DictWriter(out_handle, header, delimiter=",") + writer.writeheader() + for row in checker.modified: + writer.writerow(row) + + +def parse_args(argv=None): + """Define and immediately parse command line arguments.""" + parser = argparse.ArgumentParser( + description="Validate and transform a tabular samplesheet.", + epilog="Example: python check_samplesheet.py samplesheet.csv samplesheet.valid.csv", + ) + parser.add_argument( + "file_in", + metavar="FILE_IN", + type=Path, + help="Tabular input samplesheet in CSV or TSV format.", + ) + parser.add_argument( + "file_out", + metavar="FILE_OUT", + type=Path, + help="Transformed output samplesheet in CSV format.", + ) + parser.add_argument( + "-l", + "--log-level", + help="The desired log level (default WARNING).", + choices=("CRITICAL", "ERROR", "WARNING", "INFO", "DEBUG"), + default="WARNING", + ) + return parser.parse_args(argv) + + +def main(argv=None): + """Coordinate argument parsing and program execution.""" + args = parse_args(argv) + logging.basicConfig(level=args.log_level, format="[%(levelname)s] %(message)s") + if not args.file_in.is_file(): + logger.error(f"The given input file {args.file_in} was not found!") + sys.exit(2) + args.file_out.parent.mkdir(parents=True, exist_ok=True) + check_samplesheet(args.file_in, args.file_out) if __name__ == "__main__": diff --git a/conf/base.config b/conf/base.config index 7c4b6799..b1035be2 100644 --- a/conf/base.config +++ b/conf/base.config @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ nf-core/mhcquant Nextflow base config file -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ A 'blank slate' config file, appropriate for general use on most high performance compute environments. Assumes that all software is installed and available on the PATH. Runs in `local` mode - all jobs will be run on the logged in environment. diff --git a/conf/igenomes.config b/conf/igenomes.config index 855948de..7a1b3ac6 100644 --- a/conf/igenomes.config +++ b/conf/igenomes.config @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nextflow config file for iGenomes paths -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines reference genomes using iGenome paths. Can be used by any config that customises the base path using: $params.igenomes_base / --igenomes_base @@ -13,7 +13,7 @@ params { genomes { 'GRCh37' { fasta = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BismarkIndex/" @@ -26,7 +26,7 @@ params { } 'GRCh38' { fasta = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BismarkIndex/" @@ -38,7 +38,7 @@ params { } 'GRCm38' { fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BismarkIndex/" @@ -51,7 +51,7 @@ params { } 'TAIR10' { fasta = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BismarkIndex/" @@ -62,7 +62,7 @@ params { } 'EB2' { fasta = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BismarkIndex/" @@ -72,7 +72,7 @@ params { } 'UMD3.1' { fasta = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BismarkIndex/" @@ -83,7 +83,7 @@ params { } 'WBcel235' { fasta = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BismarkIndex/" @@ -94,7 +94,7 @@ params { } 'CanFam3.1' { fasta = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BismarkIndex/" @@ -105,7 +105,7 @@ params { } 'GRCz10' { fasta = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BismarkIndex/" @@ -115,7 +115,7 @@ params { } 'BDGP6' { fasta = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BismarkIndex/" @@ -126,7 +126,7 @@ params { } 'EquCab2' { fasta = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BismarkIndex/" @@ -137,7 +137,7 @@ params { } 'EB1' { fasta = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BismarkIndex/" @@ -147,7 +147,7 @@ params { } 'Galgal4' { fasta = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BismarkIndex/" @@ -157,7 +157,7 @@ params { } 'Gm01' { fasta = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BismarkIndex/" @@ -167,7 +167,7 @@ params { } 'Mmul_1' { fasta = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BismarkIndex/" @@ -178,7 +178,7 @@ params { } 'IRGSP-1.0' { fasta = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BismarkIndex/" @@ -188,7 +188,7 @@ params { } 'CHIMP2.1.4' { fasta = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BismarkIndex/" @@ -199,7 +199,7 @@ params { } 'Rnor_5.0' { fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BismarkIndex/" @@ -209,7 +209,7 @@ params { } 'Rnor_6.0' { fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BismarkIndex/" @@ -219,7 +219,7 @@ params { } 'R64-1-1' { fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BismarkIndex/" @@ -230,7 +230,7 @@ params { } 'EF2' { fasta = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BismarkIndex/" @@ -242,7 +242,7 @@ params { } 'Sbi1' { fasta = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BismarkIndex/" @@ -252,7 +252,7 @@ params { } 'Sscrofa10.2' { fasta = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BismarkIndex/" @@ -263,7 +263,7 @@ params { } 'AGPv3' { fasta = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BismarkIndex/" @@ -273,7 +273,7 @@ params { } 'hg38' { fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BismarkIndex/" @@ -285,7 +285,7 @@ params { } 'hg19' { fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BismarkIndex/" @@ -298,7 +298,7 @@ params { } 'mm10' { fasta = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BismarkIndex/" @@ -311,7 +311,7 @@ params { } 'bosTau8' { fasta = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BismarkIndex/" @@ -321,7 +321,7 @@ params { } 'ce10' { fasta = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BismarkIndex/" @@ -333,7 +333,7 @@ params { } 'canFam3' { fasta = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BismarkIndex/" @@ -344,7 +344,7 @@ params { } 'danRer10' { fasta = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BismarkIndex/" @@ -355,7 +355,7 @@ params { } 'dm6' { fasta = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BismarkIndex/" @@ -366,7 +366,7 @@ params { } 'equCab2' { fasta = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BismarkIndex/" @@ -377,7 +377,7 @@ params { } 'galGal4' { fasta = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BismarkIndex/" @@ -388,7 +388,7 @@ params { } 'panTro4' { fasta = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BismarkIndex/" @@ -399,7 +399,7 @@ params { } 'rn6' { fasta = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BismarkIndex/" @@ -409,7 +409,7 @@ params { } 'sacCer3' { fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BismarkIndex/" @@ -419,7 +419,7 @@ params { } 'susScr3' { fasta = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BWAIndex/genome.fa" + bwa = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BWAIndex/version0.6.0/" bowtie2 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/Bowtie2Index/" star = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/STARIndex/" bismark = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BismarkIndex/" diff --git a/conf/modules.config b/conf/modules.config index a0506a4d..da58a5d8 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -1,12 +1,12 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Config file for defining DSL2 per module options and publishing paths -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Available keys to override module options: - ext.args = Additional arguments appended to command in module. - ext.args2 = Second set of arguments appended to command in module (multi-tool modules). - ext.args3 = Third set of arguments appended to command in module (multi-tool modules). - ext.prefix = File name prefix for output files. + ext.args = Additional arguments appended to command in module. + ext.args2 = Second set of arguments appended to command in module (multi-tool modules). + ext.args3 = Third set of arguments appended to command in module (multi-tool modules). + ext.prefix = File name prefix for output files. ---------------------------------------------------------------------------------------- */ @@ -14,14 +14,14 @@ process { publishDir = [ path: { "${params.outdir}/${task.process.tokenize(':')[-1].tokenize('_')[0].toLowerCase()}" }, - mode: 'copy', + mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] withName: SAMPLESHEET_CHECK { publishDir = [ path: { "${params.outdir}/pipeline_info" }, - mode: 'copy', + mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -33,7 +33,7 @@ process { withName: CUSTOM_DUMPSOFTWAREVERSIONS { publishDir = [ path: { "${params.outdir}/pipeline_info" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*_versions.yml' ] } diff --git a/conf/test.config b/conf/test.config index 4a556751..5b332b45 100644 --- a/conf/test.config +++ b/conf/test.config @@ -1,11 +1,11 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nextflow config file for running minimal tests -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/mhcquant -profile test, + nextflow run nf-core/mhcquant -profile test, --outdir ---------------------------------------------------------------------------------------- */ diff --git a/conf/test_full.config b/conf/test_full.config index 24857680..0158c321 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -1,11 +1,11 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nextflow config file for running full-size tests -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines input files and everything required to run a full size pipeline test. Use as follows: - nextflow run nf-core/mhcquant -profile test_full, + nextflow run nf-core/mhcquant -profile test_full, --outdir ---------------------------------------------------------------------------------------- */ diff --git a/docs/images/nf-core-mhcquant_logo_dark.png b/docs/images/nf-core-mhcquant_logo_dark.png index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..098ca5f250958d7a8cd389598495f5f17765dd87 100644 GIT binary patch literal 72464 zcmeFY`9GBX_Xj?fQ1&D(q!?7PB>OTdq9LU0WQmew%f64hh3-UVLfNJgvL$5SCJK`> zA!HwnkbU0<-!ty}?*0A#2j3q)^LSL~x?b0Lo%1};^E~Hud30G{n|;rrJqQGX9eq*r z3If4GMIac)SeW1^XB+Oyz(2d)FPeKI5FDRqf9PVxISwNbM-gbvb4GqilYODj-uPY< zTVL@qjV>IPW~-A{;W*8Eoy9)#^v%=tci3VQpIj8~EBHG?QY-B&UuoCaa>2VA4#&=k zyX({Sy{A}Pzsxtu1$gA{KO8e5q$PP?p3l=>zW({)wqpk$a@9+7)JYq+2XDVUlz!#~ zIz1q3qsO3q!n@fsEA+?JrD=z(?DCYAg*8_TYika$bmw!K-9C-szi$wZ`h(2>eRERt z|GuXA;{W{c4$wpbF<-|zGC*d(>qqMqqtZ~Dl{NbA9W?|)hPB9nLxEva|c9P2i9&AODy 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See below for more information about profiles. @@ -141,11 +141,11 @@ Whilst the default requirements set within the pipeline will hopefully work for For example, if the nf-core/rnaseq pipeline is failing after multiple re-submissions of the `STAR_ALIGN` process due to an exit code of `137` this would indicate that there is an out of memory issue: ```console -[62/149eb0] NOTE: Process `RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) -- Execution is retried (1) -Error executing process > 'RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)' +[62/149eb0] NOTE: Process `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) -- Execution is retried (1) +Error executing process > 'NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)' Caused by: - Process `RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) + Process `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) Command executed: STAR \ @@ -169,17 +169,24 @@ Work dir: Tip: you can replicate the issue by changing to the process work dir and entering the command `bash .command.run` ``` -To bypass this error you would need to find exactly which resources are set by the `STAR_ALIGN` process. The quickest way is to search for `process STAR_ALIGN` in the [nf-core/rnaseq Github repo](https://github.com/nf-core/rnaseq/search?q=process+STAR_ALIGN). We have standardised the structure of Nextflow DSL2 pipelines such that all module files will be present in the `modules/` directory and so based on the search results the file we want is `modules/nf-core/software/star/align/main.nf`. If you click on the link to that file you will notice that there is a `label` directive at the top of the module that is set to [`label process_high`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L9). The [Nextflow `label`](https://www.nextflow.io/docs/latest/process.html#label) directive allows us to organise workflow processes in separate groups which can be referenced in a configuration file to select and configure subset of processes having similar computing requirements. The default values for the `process_high` label are set in the pipeline's [`base.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L33-L37) which in this case is defined as 72GB. Providing you haven't set any other standard nf-core parameters to __cap__ the [maximum resources](https://nf-co.re/usage/configuration#max-resources) used by the pipeline then we can try and bypass the `STAR_ALIGN` process failure by creating a custom config file that sets at least 72GB of memory, in this case increased to 100GB. The custom config below can then be provided to the pipeline via the [`-c`](#-c) parameter as highlighted in previous sections. +To bypass this error you would need to find exactly which resources are set by the `STAR_ALIGN` process. The quickest way is to search for `process STAR_ALIGN` in the [nf-core/rnaseq Github repo](https://github.com/nf-core/rnaseq/search?q=process+STAR_ALIGN). +We have standardised the structure of Nextflow DSL2 pipelines such that all module files will be present in the `modules/` directory and so, based on the search results, the file we want is `modules/nf-core/software/star/align/main.nf`. +If you click on the link to that file you will notice that there is a `label` directive at the top of the module that is set to [`label process_high`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L9). +The [Nextflow `label`](https://www.nextflow.io/docs/latest/process.html#label) directive allows us to organise workflow processes in separate groups which can be referenced in a configuration file to select and configure subset of processes having similar computing requirements. +The default values for the `process_high` label are set in the pipeline's [`base.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L33-L37) which in this case is defined as 72GB. +Providing you haven't set any other standard nf-core parameters to **cap** the [maximum resources](https://nf-co.re/usage/configuration#max-resources) used by the pipeline then we can try and bypass the `STAR_ALIGN` process failure by creating a custom config file that sets at least 72GB of memory, in this case increased to 100GB. +The custom config below can then be provided to the pipeline via the [`-c`](#-c) parameter as highlighted in previous sections. ```nextflow process { - withName: STAR_ALIGN { + withName: 'NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN' { memory = 100.GB } } ``` -> **NB:** We specify just the process name i.e. `STAR_ALIGN` in the config file and not the full task name string that is printed to screen in the error message or on the terminal whilst the pipeline is running i.e. `RNASEQ:ALIGN_STAR:STAR_ALIGN`. You may get a warning suggesting that the process selector isn't recognised but you can ignore that if the process name has been specified correctly. This is something that needs to be fixed upstream in core Nextflow. +> **NB:** We specify the full process name i.e. `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN` in the config file because this takes priority over the short name (`STAR_ALIGN`) and allows existing configuration using the full process name to be correctly overridden. +> If you get a warning suggesting that the process selector isn't recognised check that the process name has been specified correctly. ### Updating containers diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 40ab65f2..b3d092f8 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -27,7 +27,7 @@ class NfcoreSchema { /* groovylint-disable-next-line UnusedPrivateMethodParameter */ public static void validateParameters(workflow, params, log, schema_filename='nextflow_schema.json') { def has_error = false - //=====================================================================// + //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~// // Check for nextflow core params and unexpected params def json = new File(getSchemaPath(workflow, schema_filename=schema_filename)).text def Map schemaParams = (Map) new JsonSlurper().parseText(json).get('definitions') @@ -135,7 +135,7 @@ class NfcoreSchema { } } - //=====================================================================// + //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~// // Validate parameters against the schema InputStream input_stream = new File(getSchemaPath(workflow, schema_filename=schema_filename)).newInputStream() JSONObject raw_schema = new JSONObject(new JSONTokener(input_stream)) diff --git a/lib/Utils.groovy b/lib/Utils.groovy index 1b88aec0..28567bd7 100755 --- a/lib/Utils.groovy +++ b/lib/Utils.groovy @@ -29,12 +29,12 @@ class Utils { conda_check_failed |= !(channels.indexOf('bioconda') < channels.indexOf('defaults')) if (conda_check_failed) { - log.warn "=============================================================================\n" + + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " There is a problem with your Conda configuration!\n\n" + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + " Please refer to https://bioconda.github.io/user/install.html#set-up-channels\n" + " NB: The order of the channels matters!\n" + - "===================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } } } diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy index 8dd14946..6d24ef5f 100755 --- a/lib/WorkflowMhcquant.groovy +++ b/lib/WorkflowMhcquant.groovy @@ -48,11 +48,11 @@ class WorkflowMhcquant { // private static void genomeExistsError(params, log) { if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - log.error "=============================================================================\n" + + log.error "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + " Currently, the available genome keys are:\n" + " ${params.genomes.keySet().join(", ")}\n" + - "===================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" System.exit(1) } } diff --git a/main.nf b/main.nf index 1cff392d..228e81a3 100644 --- a/main.nf +++ b/main.nf @@ -1,8 +1,8 @@ #!/usr/bin/env nextflow /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ nf-core/mhcquant -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Github : https://github.com/nf-core/mhcquant Website: https://nf-co.re/mhcquant Slack : https://nfcore.slack.com/channels/mhcquant @@ -12,25 +12,25 @@ nextflow.enable.dsl = 2 /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ GENOME PARAMETER VALUES -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ params.fasta = WorkflowMain.getGenomeAttribute(params, 'fasta') /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ VALIDATE & PRINT PARAMETER SUMMARY -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ WorkflowMain.initialise(workflow, params, log) /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ NAMED WORKFLOW FOR PIPELINE -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ include { MHCQUANT } from './workflows/mhcquant' @@ -43,9 +43,9 @@ workflow NFCORE_MHCQUANT { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RUN ALL WORKFLOWS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -57,7 +57,7 @@ workflow { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ THE END -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ diff --git a/nextflow.config b/nextflow.config index 9f31d63d..aa43cb99 100644 --- a/nextflow.config +++ b/nextflow.config @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ nf-core/mhcquant Nextflow config file -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Default config options for all compute environments ---------------------------------------------------------------------------------------- */ @@ -24,8 +24,9 @@ params { max_multiqc_email_size = '25.MB' // Boilerplate options - outdir = './results' + outdir = null tracedir = "${params.outdir}/pipeline_info" + publish_dir_mode = 'copy' email = null email_on_fail = null plaintext_email = false @@ -62,6 +63,15 @@ try { System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") } +// Load nf-core/mhcquant custom profiles from different institutions. +// Warning: Uncomment only if a pipeline-specific instititutional config already exists on nf-core/configs! +// try { +// includeConfig "${params.custom_config_base}/pipeline/mhcquant.config" +// } catch (Exception e) { +// System.err.println("WARNING: Could not load nf-core/config/mhcquant profiles: ${params.custom_config_base}/pipeline/mhcquant.config") +// } + + profiles { debug { process.beforeScript = 'echo $HOSTNAME' } conda { @@ -121,7 +131,7 @@ if (!params.igenomes_ignore) { } // Export these variables to prevent local Python/R libraries from conflicting with those in the container -// The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. +// The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. env { @@ -159,7 +169,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '!>=21.10.3' - version = '2.1.0' + version = '2.2.0' } // Load modules.config for DSL2 module specific options diff --git a/nextflow_schema.json b/nextflow_schema.json index f9190be0..3b9e1a93 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -11,7 +11,8 @@ "fa_icon": "fas fa-terminal", "description": "Define where the pipeline should find input data and save output data.", "required": [ - "input" + "input", + "outdir" ], "properties": { "input": { @@ -26,8 +27,8 @@ }, "outdir": { "type": "string", - "description": "Path to the output directory where the results will be saved.", - "default": "./results", + "format": "directory-path", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", "fa_icon": "fas fa-folder-open" }, "email": { @@ -178,6 +179,22 @@ "fa_icon": "fas fa-question-circle", "hidden": true }, + "publish_dir_mode": { + "type": "string", + "default": "copy", + "description": "Method used to save pipeline results to output directory.", + "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", + "fa_icon": "fas fa-copy", + "enum": [ + "symlink", + "rellink", + "link", + "copy", + "copyNoFollow", + "move" + ], + "hidden": true + }, "email_on_fail": { "type": "string", "description": "Email address for completion summary, only when pipeline fails.", diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf index cddcbb3c..0aecf87f 100644 --- a/subworkflows/local/input_check.nf +++ b/subworkflows/local/input_check.nf @@ -12,7 +12,7 @@ workflow INPUT_CHECK { SAMPLESHEET_CHECK ( samplesheet ) .csv .splitCsv ( header:true, sep:',' ) - .map { create_fastq_channels(it) } + .map { create_fastq_channel(it) } .set { reads } emit: @@ -21,22 +21,24 @@ workflow INPUT_CHECK { } // Function to get list of [ meta, [ fastq_1, fastq_2 ] ] -def create_fastq_channels(LinkedHashMap row) { +def create_fastq_channel(LinkedHashMap row) { + // create meta map def meta = [:] - meta.id = row.sample - meta.single_end = row.single_end.toBoolean() + meta.id = row.sample + meta.single_end = row.single_end.toBoolean() - def array = [] + // add path(s) of the fastq file(s) to the meta map + def fastq_meta = [] if (!file(row.fastq_1).exists()) { exit 1, "ERROR: Please check input samplesheet -> Read 1 FastQ file does not exist!\n${row.fastq_1}" } if (meta.single_end) { - array = [ meta, [ file(row.fastq_1) ] ] + fastq_meta = [ meta, [ file(row.fastq_1) ] ] } else { if (!file(row.fastq_2).exists()) { exit 1, "ERROR: Please check input samplesheet -> Read 2 FastQ file does not exist!\n${row.fastq_2}" } - array = [ meta, [ file(row.fastq_1), file(row.fastq_2) ] ] + fastq_meta = [ meta, [ file(row.fastq_1), file(row.fastq_2) ] ] } - return array + return fastq_meta } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index d4c93591..2812324c 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ VALIDATE INPUTS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params) @@ -18,18 +18,18 @@ for (param in checkPathParamList) { if (param) { file(param, checkIfExists: true if (params.input) { ch_input = file(params.input) } else { exit 1, 'Input samplesheet not specified!' } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CONFIG FILES -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ ch_multiqc_config = file("$projectDir/assets/multiqc_config.yaml", checkIfExists: true) ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config) : Channel.empty() /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ IMPORT LOCAL MODULES/SUBWORKFLOWS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -38,9 +38,9 @@ ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multi include { INPUT_CHECK } from '../subworkflows/local/input_check' /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ IMPORT NF-CORE MODULES/SUBWORKFLOWS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -51,9 +51,9 @@ include { MULTIQC } from '../modules/nf-core/modules/multiqc include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/modules/custom/dumpsoftwareversions/main' /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RUN MAIN WORKFLOW -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // Info required for completion email and summary @@ -104,9 +104,9 @@ workflow MHCQUANT { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ COMPLETION EMAIL AND SUMMARY -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow.onComplete { @@ -117,7 +117,7 @@ workflow.onComplete { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ THE END -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ From c559d7b5a284f6f741013da1dc0004ecd67571d1 Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 13:52:14 +0100 Subject: [PATCH 04/88] Added reference links --- README.md | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index b71cfe63..3b0110b0 100644 --- a/README.md +++ b/README.md @@ -112,26 +112,26 @@ In addition, references of tools and data used in this pipeline are as follows: > **Fred2 Immunoinformatics Toolbox** > -> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: 10.1093/bioinformatics/btw113. Epub 2016 Feb 26 +> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: [10.1093/bioinformatics/btw113](https://academic.oup.com/bioinformatics/article/32/13/2044/1743767) Epub 2016 Feb 26 > > **Comet Search Engine** > -> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: 10.1007/s13361-015-1179-x. Epub 2015 Jun 27. +> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: [10.1007/s13361-015-1179-x](https://pubs.acs.org/doi/10.1007/s13361-015-1179-x) Epub 2015 Jun 27. > > **Percolator** > -> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: 10.1038/nmeth1113. Epub 2007 Oct 21. +> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: [10.1038/nmeth1113](https://www.nature.com/articles/nmeth1113) Epub 2007 Oct 21. > > **Identification based RT Alignment** > -> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. +> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: [10.1021/pr300992u](https://pubs.acs.org/doi/10.1021/pr300992u) Epub 2013 Feb 22. > > **Targeted peptide quantification** > -> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: 10.1021/acs.jproteome.7b00248. Epub 2017 Jul 19. +> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: [10.1021/acs.jproteome.7b00248](https://pubs.acs.org/doi/10.1021/acs.jproteome.7b00248) Epub 2017 Jul 19. > > **MHC affinity prediction** > -> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. +> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: [10.1016/j.cels.2018.05.014](https://www.sciencedirect.com/science/article/pii/S2405471218302321) Epub 2018 Jun 27. > -> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. +> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: [10.1158/2326-6066.CIR-19-0464](https://aacrjournals.org/cancerimmunolres/article/8/3/396/469597/High-Throughput-Prediction-of-MHC-Class-I-and-II) Epub 2019 Dec 23. From a20a6543abfd55068afb74ebaba81af7f992e026 Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 14:07:12 +0100 Subject: [PATCH 05/88] updated changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..ef325623 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ - Adjustment of the README, including all contributors - Inclusion of the PSMs files (tsv format) per replicates in `results/PSMs` - Include check in WorkflowMhcquant, to determine if the allele and vcf sheet has been provided under specific circumstances +- Added reference links to README ### `Fixed` From 6e78312f2dcfa32bc88e3c02ca2c1bec640272f5 Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 14:11:11 +0100 Subject: [PATCH 06/88] added issue # to changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ef325623..6e8d44e2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,7 +8,7 @@ - Adjustment of the README, including all contributors - Inclusion of the PSMs files (tsv format) per replicates in `results/PSMs` - Include check in WorkflowMhcquant, to determine if the allele and vcf sheet has been provided under specific circumstances -- Added reference links to README +- [[#188](https://github.com/nf-core/mhcquant/issues/188)] Added reference links to README ### `Fixed` From 75973c43e6f90ea260fef0a817fbb9289198c2c2 Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 15:43:14 +0100 Subject: [PATCH 07/88] fix markdown linting --- .github/workflows/linting.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 3b448773..dddc2585 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/checkout@v2 - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint @@ -53,7 +53,7 @@ jobs: - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install editorconfig-checker run: npm install -g editorconfig-checker From d7061df92a9a625206f09dd454759abab5f20c2a Mon Sep 17 00:00:00 2001 From: WackerO Date: Wed, 16 Mar 2022 15:44:46 +0100 Subject: [PATCH 08/88] Updated parameter descriptions in nextflow_schema.json, set the default of run_centroidisation to false --- nextflow_schema.json | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 4ffb8977..6faba3b8 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -64,7 +64,7 @@ "skip_decoy_generation": { "type": "boolean", "description": "Set depending on whether own decoy database should be used", - "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent to append variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } }, @@ -81,6 +81,7 @@ }, "run_centroidisation": { "type": "boolean", + "default": false, "description": "Choose whether the specified ms_level in pick_ms_levels is centroided or not." } } @@ -94,29 +95,29 @@ "peptide_min_length": { "type": "integer", "default": 8, - "description": "Specify the minimum length of peptides considered after processing" + "description": "Specify the minimum length of peptides to be considered after processing" }, "peptide_max_length": { "type": "integer", "default": 12, - "description": "Specify the maximum length of peptides considered after processing" + "description": "Specify the maximum length of peptides to be considered after processing" }, "fragment_mass_tolerance": { "type": "number", "default": 0.02, - "description": "Specify the fragment mass tolerance used for the comet database search.", + "description": "Specify the fragment mass tolerance to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment mass tolerance value of 0.02 is recommended. (See the Comet parameter documentation: eg. 0.02)" }, "precursor_mass_tolerance": { "type": "integer", "default": 5, - "description": "Specify the precursor mass tolerance used for the comet database search.", + "description": "Specify the precursor mass tolerance to be used for the comet database search.", "help_text": " For High-Resolution instruments a precursor mass tolerance value of 5ppm is recommended. (eg. 5)" }, "fragment_bin_offset": { "type": "integer", "default": 0, - "description": "Specify the fragment bin offset used for the comet database search.", + "description": "Specify the fragment bin offset to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment bin offset of 0 is recommended. (See the Comet parameter documentation: eg. 0)" }, "number_mods": { @@ -168,13 +169,13 @@ "fixed_mods": { "type": "string", "description": "Specify which fixed modifications should be applied to the database search", - "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications)" + "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" }, "variable_mods": { "type": "string", "default": "Oxidation (M)", "description": "Specify which variable modifications should be applied to the database search", - "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications)" + "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" }, "use_x_ions": { "type": "boolean", @@ -331,17 +332,17 @@ }, "variant_indel_filter": { "type": "boolean", - "description": "Specify whether insertions and deletions should not be considered for variant translation", + "description": "Set this option to not consider insertions and deletions for variant translation", "default": false }, "variant_frameshift_filter": { "type": "boolean", - "description": "Specify whether frameshifts should not be considered for variant translation", + "description": "Set this option to not consider frameshifts for variant translation", "default": false }, "variant_snp_filter": { "type": "boolean", - "description": "Specify whether snps should not be considered for variant translation" + "description": "Set this option to not consider snps for variant translation" } } }, @@ -562,4 +563,4 @@ "$ref": "#/definitions/generic_options" } ] -} \ No newline at end of file +} From cb6af249520a9e32f044bb360f7a220768a8d6f0 Mon Sep 17 00:00:00 2001 From: WackerO Date: Wed, 16 Mar 2022 15:49:59 +0100 Subject: [PATCH 09/88] Updated changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..c0a72779 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ - Adjustment of the README, including all contributors - Inclusion of the PSMs files (tsv format) per replicates in `results/PSMs` - Include check in WorkflowMhcquant, to determine if the allele and vcf sheet has been provided under specific circumstances +- [[#195](https://github.com/nf-core/mhcquant/issues/195)] Updated parameter documentation ### `Fixed` From f2fa4c4c9a0f9bc53a80fe00d3e2553593e43b6b Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 16:04:34 +0100 Subject: [PATCH 10/88] Corrected format of samplesheet input in usage.md --- .github/workflows/linting.yml | 4 ++-- CHANGELOG.md | 1 + docs/usage.md | 38 +++++++++++++++++------------------ 3 files changed, 22 insertions(+), 21 deletions(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 3b448773..dddc2585 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/checkout@v2 - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint @@ -53,7 +53,7 @@ jobs: - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install editorconfig-checker run: npm install -g editorconfig-checker diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..c0e29a7b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ - Error that was raised in generate_proteins_from_vcf - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) +- [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md ### `Dependencies` diff --git a/docs/usage.md b/docs/usage.md index 11cf718a..7a7d48b1 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -36,11 +36,11 @@ You will need to create a samplesheet with information about the samples you wou The `sample` identifiers have to be the same when you have multiple runs. The `Condition` identifiers can be used to further distinguish the sample groups. Below is an example for the same sample sequenced across 3 lanes: -```console -ID\tSample\tCondition\tReplicateFileName -1\tWT\tA\t/path/to/MS/files/WT_A1.raw -2\tWT\tA\t/path/to/MS/files/WT_A2.raw -3\tWT\tA\t/path/to/MS/files/WT_A3.raw +```tsv +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw ``` @@ -50,20 +50,20 @@ The pipeline will auto-detect whether a sample is either a mzML or raw files usi A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. -```console -ID\tSample\tCondition\tReplicateFileName -1\tWT\tA\t/path/to/MS/files/WT_A1.raw -2\tWT\tA\t/path/to/MS/files/WT_A2.raw -3\tWT\tA\t/path/to/MS/files/WT_A3.raw -4\tWT\tB\t/path/to/MS/files/WT_B1.raw -5\tWT\tB\t/path/to/MS/files/WT_B2.raw -6\tWT\tB\t/path/to/MS/files/WT_B3.raw -7\tKO\tA\t/path/to/MS/files/KO_A1.raw -8\tKO\tA\t/path/to/MS/files/KO_A2.raw -9\tKO\tA\t/path/to/MS/files/KO_A3.raw -10\tKO\tB\t/path/to/MS/files/KO_B1.raw -11\tKO\tB\t/path/to/MS/files/KO_B2.raw -12\tKO\tB\t/path/to/MS/files/KO_B3.raw +```tsv +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw +4 WT B /path/to/MS/files/WT_B1.raw +5 WT B /path/to/MS/files/WT_B2.raw +6 WT B /path/to/MS/files/WT_B3.raw +7 KO A /path/to/MS/files/KO_A1.raw +8 KO A /path/to/MS/files/KO_A2.raw +9 KO A /path/to/MS/files/KO_A3.raw +10 KO B /path/to/MS/files/KO_B1.raw +11 KO B /path/to/MS/files/KO_B2.raw +12 KO B /path/to/MS/files/KO_B3.raw ``` From 4a5ddf5133f06434c48f2840af2650e8cb35b675 Mon Sep 17 00:00:00 2001 From: WackerO Date: Wed, 16 Mar 2022 16:09:46 +0100 Subject: [PATCH 11/88] Updated parameter descriptions in nextflow_schema.json, set the default of run_centroidisation to false, updated changelog --- CHANGELOG.md | 1 + nextflow_schema.json | 25 +++++++++++++------------ 2 files changed, 14 insertions(+), 12 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..1c3aadd7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ - Adjustment of the README, including all contributors - Inclusion of the PSMs files (tsv format) per replicates in `results/PSMs` - Include check in WorkflowMhcquant, to determine if the allele and vcf sheet has been provided under specific circumstances +- [#195](https://github.com/nf-core/mhcquant/issues/195)] Updated parameter documentation ### `Fixed` diff --git a/nextflow_schema.json b/nextflow_schema.json index 4ffb8977..6faba3b8 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -64,7 +64,7 @@ "skip_decoy_generation": { "type": "boolean", "description": "Set depending on whether own decoy database should be used", - "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent to append variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } }, @@ -81,6 +81,7 @@ }, "run_centroidisation": { "type": "boolean", + "default": false, "description": "Choose whether the specified ms_level in pick_ms_levels is centroided or not." } } @@ -94,29 +95,29 @@ "peptide_min_length": { "type": "integer", "default": 8, - "description": "Specify the minimum length of peptides considered after processing" + "description": "Specify the minimum length of peptides to be considered after processing" }, "peptide_max_length": { "type": "integer", "default": 12, - "description": "Specify the maximum length of peptides considered after processing" + "description": "Specify the maximum length of peptides to be considered after processing" }, "fragment_mass_tolerance": { "type": "number", "default": 0.02, - "description": "Specify the fragment mass tolerance used for the comet database search.", + "description": "Specify the fragment mass tolerance to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment mass tolerance value of 0.02 is recommended. (See the Comet parameter documentation: eg. 0.02)" }, "precursor_mass_tolerance": { "type": "integer", "default": 5, - "description": "Specify the precursor mass tolerance used for the comet database search.", + "description": "Specify the precursor mass tolerance to be used for the comet database search.", "help_text": " For High-Resolution instruments a precursor mass tolerance value of 5ppm is recommended. (eg. 5)" }, "fragment_bin_offset": { "type": "integer", "default": 0, - "description": "Specify the fragment bin offset used for the comet database search.", + "description": "Specify the fragment bin offset to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment bin offset of 0 is recommended. (See the Comet parameter documentation: eg. 0)" }, "number_mods": { @@ -168,13 +169,13 @@ "fixed_mods": { "type": "string", "description": "Specify which fixed modifications should be applied to the database search", - "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications)" + "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" }, "variable_mods": { "type": "string", "default": "Oxidation (M)", "description": "Specify which variable modifications should be applied to the database search", - "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications)" + "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" }, "use_x_ions": { "type": "boolean", @@ -331,17 +332,17 @@ }, "variant_indel_filter": { "type": "boolean", - "description": "Specify whether insertions and deletions should not be considered for variant translation", + "description": "Set this option to not consider insertions and deletions for variant translation", "default": false }, "variant_frameshift_filter": { "type": "boolean", - "description": "Specify whether frameshifts should not be considered for variant translation", + "description": "Set this option to not consider frameshifts for variant translation", "default": false }, "variant_snp_filter": { "type": "boolean", - "description": "Specify whether snps should not be considered for variant translation" + "description": "Set this option to not consider snps for variant translation" } } }, @@ -562,4 +563,4 @@ "$ref": "#/definitions/generic_options" } ] -} \ No newline at end of file +} From 6c9969d2a105af5412d9e40ae90bbe7bdc697155 Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 16:19:09 +0100 Subject: [PATCH 12/88] Added backslashes to fix run command --- .github/workflows/linting.yml | 4 ++-- CHANGELOG.md | 1 + README.md | 12 ++++++------ 3 files changed, 9 insertions(+), 8 deletions(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 3b448773..dddc2585 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/checkout@v2 - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint @@ -53,7 +53,7 @@ jobs: - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install editorconfig-checker run: npm install -g editorconfig-checker diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..df161585 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ - Error that was raised in generate_proteins_from_vcf - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) +- [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README ### `Dependencies` diff --git a/README.md b/README.md index b71cfe63..e7f9304d 100644 --- a/README.md +++ b/README.md @@ -55,12 +55,12 @@ On release, automated continuous integration tests run the pipeline on a full-si 4. Start running your own analysis! ```bash - nextflow run nf-core/mhcquant -profile test, - --input 'samples.tsv' - --fasta 'SWISSPROT_2020.fasta' - --allele_sheet 'alleles.tsv' - --predict_class_1 - --refine_fdr_on_predicted_subset + nextflow run nf-core/mhcquant -profile test, \ + --input 'samples.tsv' \ + --fasta 'SWISSPROT_2020.fasta' \ + --allele_sheet 'alleles.tsv' \ + --predict_class_1 \ + --refine_fdr_on_predicted_subset \ ``` ## Documentation From c94320cd88fef57fdeb719bd62692a9b0faa04e0 Mon Sep 17 00:00:00 2001 From: WackerO Date: Wed, 16 Mar 2022 16:22:05 +0100 Subject: [PATCH 13/88] Fixed conflict in changelog --- CHANGELOG.md | 4 ---- 1 file changed, 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 26448b39..1c3aadd7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,11 +8,7 @@ - Adjustment of the README, including all contributors - Inclusion of the PSMs files (tsv format) per replicates in `results/PSMs` - Include check in WorkflowMhcquant, to determine if the allele and vcf sheet has been provided under specific circumstances -<<<<<<< HEAD -- [[#195](https://github.com/nf-core/mhcquant/issues/195)] Updated parameter documentation -======= - [#195](https://github.com/nf-core/mhcquant/issues/195)] Updated parameter documentation ->>>>>>> param_docu ### `Fixed` From 4d95b9a0aaa5e8dbb75d54a8dd14c3005d8070da Mon Sep 17 00:00:00 2001 From: SusiJo Date: Wed, 16 Mar 2022 16:33:04 +0100 Subject: [PATCH 14/88] Removed table of contents --- .github/workflows/linting.yml | 4 ++-- CHANGELOG.md | 4 ++++ docs/usage.md | 19 ------------------- 3 files changed, 6 insertions(+), 21 deletions(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 3b448773..dddc2585 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/checkout@v2 - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint @@ -53,7 +53,7 @@ jobs: - uses: actions/setup-node@v1 with: - node-version: '10' + node-version: '16' - name: Install editorconfig-checker run: npm install -g editorconfig-checker diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..8d9be2b8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,6 +16,10 @@ - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) +### `Deprecated` + +- [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md + ### `Dependencies` | Dependency | Old version | New version | diff --git a/docs/usage.md b/docs/usage.md index 11cf718a..1d6d0208 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -1,24 +1,5 @@ # nf-core/mhcquant: Usage -## Table of contents - -- [Table of contents](#table-of-contents) -- [Samplesheet input](#samplesheet-input) - - [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) - - [Full samplesheet](#full-samplesheet) -- [Running the pipeline](#running-the-pipeline) - - [Updating the pipeline](#updating-the-pipeline) - - [Reproducibility](#reproducibility) -- [Core Nextflow arguments](#core-nextflow-arguments) - - [`-profile`](#-profile) - - [`-resume`](#-resume) -- [Custom configuration](#custom-configuration) - - [Resource requests](#resource-requests) - - [Updating containers](#updating-containers) - - [nf-core/configs](#nf-core-configs) -- [Running in the background](#running-in-the-background) -- [Nextflow memory requirements](#nextflow-memory-requirements) - ## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) > _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ From 00945c7c6913c728f5d3deaf0967300e572750eb Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 16 Mar 2022 16:45:55 +0100 Subject: [PATCH 15/88] Alteration of additional parameters --- nextflow_schema.json | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 6faba3b8..40732378 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -63,7 +63,7 @@ }, "skip_decoy_generation": { "type": "boolean", - "description": "Set depending on whether own decoy database should be used", + "description": "Add this parameter when you want to skip the generation of the decoy database, the consequence is that it prevents the generation of variants and FDR refinement", "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } @@ -77,7 +77,7 @@ "pick_ms_levels": { "type": "integer", "default": 2, - "description": "If one ms level in the raw ms data is not centroided, specify the level here. (eg. 2)" + "description": "Specify the MS levels for which the peak picking is applied (unless you use `--run_centroidisation`)." }, "run_centroidisation": { "type": "boolean", @@ -199,7 +199,7 @@ }, "remove_precursor_peak": { "type": "boolean", - "description": "Include precursor ions into the peptide spectrum matching", + "description": "Include when you want to remove all peaks around precursor m/z, "default": false }, "spectrum_batch_size": { From ced551870fc3411c3082c807e88313eaf8db1166 Mon Sep 17 00:00:00 2001 From: WackerO <43847497+WackerO@users.noreply.github.com> Date: Wed, 16 Mar 2022 16:51:56 +0100 Subject: [PATCH 16/88] Update nextflow_schema.json --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 40732378..888e2a9a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -199,7 +199,7 @@ }, "remove_precursor_peak": { "type": "boolean", - "description": "Include when you want to remove all peaks around precursor m/z, + "description": "Include if you want to remove all peaks around precursor m/z" "default": false }, "spectrum_batch_size": { From 3005ea950e6eacacf1a1d32edc5ccbf4a177432a Mon Sep 17 00:00:00 2001 From: WackerO Date: Thu, 17 Mar 2022 10:25:09 +0100 Subject: [PATCH 17/88] Fixed some typos --- docs/output.md | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/docs/output.md b/docs/output.md index 780c3982..f302b1ff 100644 --- a/docs/output.md +++ b/docs/output.md @@ -16,7 +16,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d * [VCF](#vcf) * [Class prediction](#class-prediction) * [Class (1|2) bindings](#class-12-bindings) -* [Rotation time prediction](#rotation-time-prediction) +* [Retention time prediction](#retention-time-prediction) * [Workflow reporting and documentation](#workflow-reporting-and-documentation) * [MultiQC](#multiqc) * [Pipeline information](#pipeline-information) @@ -94,7 +94,7 @@ The output mzTab contains many columns annotating the most important information PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] ``` -Most important to know that in this format we annotated the q-value of each peptide identification in the `best_seach_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. +Most important to know is that in this format we annotated the q-value of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. [mzTab](http://www.psidev.info/mztab) is a light-weight format to report mass spectrometry search results. It provides all important information about identified peptide hits and is compatible with the PRIDE Archive - proteomics data repository. ## VCF @@ -126,7 +126,7 @@ These CSV files list all of the theoretically possible neoepitope sequences from -This CSV which lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions +This CSV lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions. The format is as follows: ```bash @@ -146,7 +146,7 @@ peptide sequence geneID -This CSV fils contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf +This CSV file contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf. The format is shown below ```bash @@ -168,21 +168,21 @@ Sequence Antigen ID Variants -This folder containing the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences +This folder contains the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences The prediction outputs are comma-separated table (CSV) for each allele, listing each peptide sequence and its corresponding predicted affinity scores: ```bash peptide allele prediction prediction_low prediction_high prediction_percentile ``` -## Rotation time prediction +## Retention time prediction
    Output files * `RT_prediction` - * `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided - * `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided + * `*id_RTpredicted.csv`: If `--predict_RT` is specified, the retention time found peptides are provided + * `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the retention time predicted neoepitopes are provided
    @@ -209,7 +209,7 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ * `pipeline_info/` * Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. + * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameters are used when running the pipeline. * Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. From 6208d2bc6021deec57ba10d8439b0463b74074f9 Mon Sep 17 00:00:00 2001 From: WackerO Date: Thu, 17 Mar 2022 10:41:30 +0100 Subject: [PATCH 18/88] Updated Changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..474d8edd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ - Error that was raised in generate_proteins_from_vcf - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) +- [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output docu ### `Dependencies` From cb2cd398d3f80a1b9f4886e49d2a2b249635a4a5 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Thu, 17 Mar 2022 10:48:49 +0100 Subject: [PATCH 19/88] Include repository type --- .nf-core.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.nf-core.yml b/.nf-core.yml index eb3e9e3c..7a068950 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -2,3 +2,4 @@ files_exist: - .github/markdownlint.yml - bin/markdown_to_html.py actions_awsfulltest: False +repository_type: pipeline \ No newline at end of file From 475d93bb7714870c36f841eacc5de55afb96a507 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Thu, 17 Mar 2022 10:51:15 +0100 Subject: [PATCH 20/88] Add end of line to .nf-core.yml --- .nf-core.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.nf-core.yml b/.nf-core.yml index 7a068950..7e48bfc2 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -2,4 +2,4 @@ files_exist: - .github/markdownlint.yml - bin/markdown_to_html.py actions_awsfulltest: False -repository_type: pipeline \ No newline at end of file +repository_type: pipeline From 3452e9e0e93095938d98d11e11beb19f80968aad Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:11:22 +0100 Subject: [PATCH 21/88] update template --- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 5 ++++- .github/workflows/ci.yml | 2 +- .github/workflows/linting.yml | 30 +++++++++++------------------- .nf-core.yml | 1 + 5 files changed, 18 insertions(+), 22 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 90bc342a..eeb1e55f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -19,7 +19,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker` --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 00ac8dfd..238e064c 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: nf-core/tower-action@v2 + uses: nf-core/tower-action@v3 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} @@ -27,4 +27,7 @@ jobs: "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-${{ github.sha }}" } profiles: test_full,aws_tower + nextflow_config: | + process.errorStrategy = 'retry' + process.maxRetries = 3 pre_run_script: 'export NXF_VER=21.10.3' diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index dde5a265..a4d0da4c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,7 +14,7 @@ env: jobs: test: - name: Run workflow tests + name: Run pipeline with test data # Only run on push if this is the nf-core dev branch (merged PRs) if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} runs-on: ubuntu-latest diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 3b448773..77090f00 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -12,9 +12,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - - uses: actions/setup-node@v1 - with: - node-version: '10' + - uses: actions/setup-node@v2 - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint @@ -50,11 +48,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - - - uses: actions/setup-node@v1 - with: - node-version: '10' - + - uses: actions/setup-node@v2 - name: Install editorconfig-checker run: npm install -g editorconfig-checker @@ -64,15 +58,13 @@ jobs: YAML: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v1 - - uses: actions/setup-node@v1 + - name: Checkout + uses: actions/checkout@master + - name: 'Yamllint' + uses: karancode/yamllint-github-action@master with: - node-version: '10' - - name: Install yaml-lint - run: npm install -g yaml-lint - - name: Run yaml-lint - run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml" -o -name "*.yaml") - + yamllint_file_or_dir: '.' + yamllint_config_filepath: '.yamllint.yml' # If the above check failed, post a comment on the PR explaining the failure - name: Post PR comment if: failure() @@ -83,9 +75,9 @@ jobs: To keep the code consistent with lots of contributors, we run automated code consistency checks. To fix this CI test, please run: - - * Install `yaml-lint` - * [Install `npm`](https://www.npmjs.com/get-npm) then [install `yaml-lint`](https://www.npmjs.com/package/yaml-lint) (`npm install -g yaml-lint`) + * Install `yamllint` + * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) + instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) * Fix the markdown errors * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml")` * Fix any reported errors in your YAML files diff --git a/.nf-core.yml b/.nf-core.yml index eb3e9e3c..7a068950 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -2,3 +2,4 @@ files_exist: - .github/markdownlint.yml - bin/markdown_to_html.py actions_awsfulltest: False +repository_type: pipeline \ No newline at end of file From 2ab924c127a9fd477be86d8e136d3d6bd45d54c6 Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:11:42 +0100 Subject: [PATCH 22/88] add new files --- .gitpod.yml | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 .gitpod.yml diff --git a/.gitpod.yml b/.gitpod.yml new file mode 100644 index 00000000..bb0afd33 --- /dev/null +++ b/.gitpod.yml @@ -0,0 +1,14 @@ +image: nfcore/gitpod:latest + +vscode: + extensions: # based on nf-core.nf-core-extensionpack + - codezombiech.gitignore # Language support for .gitignore files + # - cssho.vscode-svgviewer # SVG viewer + - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + # - nextflow.nextflow # Nextflow syntax highlighting + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code \ No newline at end of file From d19490e533ed82036645c063a45456e860cf6269 Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:12:08 +0100 Subject: [PATCH 23/88] add new files --- .yamllint.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 .yamllint.yml diff --git a/.yamllint.yml b/.yamllint.yml new file mode 100644 index 00000000..487e7571 --- /dev/null +++ b/.yamllint.yml @@ -0,0 +1,6 @@ +extends: default + +rules: + document-start: disable + line-length: disable + truthy: disable \ No newline at end of file From 6f6b5a5181cd8337c9bb09a68dee06d87c9ca598 Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:13:29 +0100 Subject: [PATCH 24/88] Update template and nf-core modules --- .github/ISSUE_TEMPLATE/bug_report.yml | 1 - .github/workflows/linting.yml | 6 +- lib/NfcoreSchema.groovy | 4 +- modules.json | 4 +- .../custom/dumpsoftwareversions/main.nf | 3 + .../custom/dumpsoftwareversions/meta.yml | 2 +- modules/nf-core/modules/multiqc/main.nf | 9 ++- modules/nf-core/modules/multiqc/meta.yml | 66 +++++++++---------- 8 files changed, 52 insertions(+), 43 deletions(-) diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 816a6f87..11baf3ec 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -1,4 +1,3 @@ - name: Bug report description: Report something that is broken or incorrect labels: bug diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 77090f00..fda934c0 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -48,7 +48,9 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 + - uses: actions/setup-node@v2 + - name: Install editorconfig-checker run: npm install -g editorconfig-checker @@ -65,6 +67,7 @@ jobs: with: yamllint_file_or_dir: '.' yamllint_config_filepath: '.yamllint.yml' + # If the above check failed, post a comment on the PR explaining the failure - name: Post PR comment if: failure() @@ -75,11 +78,12 @@ jobs: To keep the code consistent with lots of contributors, we run automated code consistency checks. To fix this CI test, please run: + * Install `yamllint` * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) * Fix the markdown errors - * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml")` + * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml") -c ./.yamllint.yml` * Fix any reported errors in your YAML files Once you push these changes the test should pass, and you can hide this comment :+1: diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 40ab65f2..b3d092f8 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -27,7 +27,7 @@ class NfcoreSchema { /* groovylint-disable-next-line UnusedPrivateMethodParameter */ public static void validateParameters(workflow, params, log, schema_filename='nextflow_schema.json') { def has_error = false - //=====================================================================// + //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~// // Check for nextflow core params and unexpected params def json = new File(getSchemaPath(workflow, schema_filename=schema_filename)).text def Map schemaParams = (Map) new JsonSlurper().parseText(json).get('definitions') @@ -135,7 +135,7 @@ class NfcoreSchema { } } - //=====================================================================// + //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~// // Validate parameters against the schema InputStream input_stream = new File(getSchemaPath(workflow, schema_filename=schema_filename)).newInputStream() JSONObject raw_schema = new JSONObject(new JSONTokener(input_stream)) diff --git a/modules.json b/modules.json index 1d7e0f6a..b12b6b5e 100644 --- a/modules.json +++ b/modules.json @@ -4,10 +4,10 @@ "repos": { "nf-core/modules": { "custom/dumpsoftwareversions": { - "git_sha": "20d8250d9f39ddb05dfb437603aaf99b5c0b2b41" + "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" }, "multiqc": { - "git_sha": "20d8250d9f39ddb05dfb437603aaf99b5c0b2b41" + "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" } } } diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf b/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf index 934bb467..327d5100 100644 --- a/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf @@ -15,6 +15,9 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { path "software_versions_mqc.yml", emit: mqc_yml path "versions.yml" , emit: versions + when: + task.ext.when == null || task.ext.when + script: def args = task.ext.args ?: '' template 'dumpsoftwareversions.py' diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml index 5b5b8a60..60b546a0 100644 --- a/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml @@ -8,7 +8,7 @@ tools: description: Custom module used to dump software versions within the nf-core pipeline template homepage: https://github.com/nf-core/tools documentation: https://github.com/nf-core/tools - licence: ['MIT'] + licence: ["MIT"] input: - versions: type: file diff --git a/modules/nf-core/modules/multiqc/main.nf b/modules/nf-core/modules/multiqc/main.nf index 3dceb162..1264aac1 100644 --- a/modules/nf-core/modules/multiqc/main.nf +++ b/modules/nf-core/modules/multiqc/main.nf @@ -1,10 +1,10 @@ process MULTIQC { label 'process_medium' - conda (params.enable_conda ? 'bioconda::multiqc=1.11' : null) + conda (params.enable_conda ? 'bioconda::multiqc=1.12' : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.11--pyhdfd78af_0' : - 'quay.io/biocontainers/multiqc:1.11--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.12--pyhdfd78af_0' : + 'quay.io/biocontainers/multiqc:1.12--pyhdfd78af_0' }" input: path multiqc_files @@ -15,6 +15,9 @@ process MULTIQC { path "*_plots" , optional:true, emit: plots path "versions.yml" , emit: versions + when: + task.ext.when == null || task.ext.when + script: def args = task.ext.args ?: '' """ diff --git a/modules/nf-core/modules/multiqc/meta.yml b/modules/nf-core/modules/multiqc/meta.yml index 63c75a45..6fa891ef 100644 --- a/modules/nf-core/modules/multiqc/meta.yml +++ b/modules/nf-core/modules/multiqc/meta.yml @@ -1,40 +1,40 @@ name: MultiQC description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: - - QC - - bioinformatics tools - - Beautiful stand-alone HTML report + - QC + - bioinformatics tools + - Beautiful stand-alone HTML report tools: - - multiqc: - description: | - MultiQC searches a given directory for analysis logs and compiles a HTML report. - It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. - homepage: https://multiqc.info/ - documentation: https://multiqc.info/docs/ - licence: ['GPL-3.0-or-later'] + - multiqc: + description: | + MultiQC searches a given directory for analysis logs and compiles a HTML report. + It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. + homepage: https://multiqc.info/ + documentation: https://multiqc.info/docs/ + licence: ["GPL-3.0-or-later"] input: - - multiqc_files: - type: file - description: | - List of reports / files recognised by MultiQC, for example the html and zip output of FastQC + - multiqc_files: + type: file + description: | + List of reports / files recognised by MultiQC, for example the html and zip output of FastQC output: - - report: - type: file - description: MultiQC report file - pattern: "multiqc_report.html" - - data: - type: dir - description: MultiQC data dir - pattern: "multiqc_data" - - plots: - type: file - description: Plots created by MultiQC - pattern: "*_data" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - report: + type: file + description: MultiQC report file + pattern: "multiqc_report.html" + - data: + type: dir + description: MultiQC data dir + pattern: "multiqc_data" + - plots: + type: file + description: Plots created by MultiQC + pattern: "*_data" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - - "@abhi18av" - - "@bunop" - - "@drpatelh" + - "@abhi18av" + - "@bunop" + - "@drpatelh" From 5c717cc4f02a72d67fc968af91b5c6dd7e4c4d74 Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:44:42 +0100 Subject: [PATCH 25/88] correct linting --- .github/workflows/awstest.yml | 2 +- .github/workflows/branch.yml | 1 - .github/workflows/linting.yml | 1 - .github/workflows/linting_comment.yml | 2 -- .gitpod.yml | 4 ++-- .nf-core.yml | 2 +- .yamllint.yml | 6 ------ workflows/mhcquant.nf | 10 ++++++++++ 8 files changed, 14 insertions(+), 14 deletions(-) delete mode 100644 .yamllint.yml diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 15e5b355..eb3eb10f 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: - name: Launch workflow via tower uses: nf-core/tower-action@v2 - + with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 6f399bfa..9a2280c8 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -43,4 +43,3 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false - diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fda934c0..29088e5b 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -138,4 +138,3 @@ jobs: lint_log.txt lint_results.md PR_number.txt - diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 44d72994..04758f61 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -1,4 +1,3 @@ - name: nf-core linting comment # This workflow is triggered after the linting action is complete # It posts an automated comment to the PR, even if the PR is coming from a fork @@ -27,4 +26,3 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md - diff --git a/.gitpod.yml b/.gitpod.yml index bb0afd33..6ea5d5f2 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -1,7 +1,7 @@ image: nfcore/gitpod:latest vscode: - extensions: # based on nf-core.nf-core-extensionpack + extensions: # based on nf-core.nf-core-extensionpack - codezombiech.gitignore # Language support for .gitignore files # - cssho.vscode-svgviewer # SVG viewer - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code @@ -11,4 +11,4 @@ vscode: - mechatroner.rainbow-csv # Highlight columns in csv files in different colors # - nextflow.nextflow # Nextflow syntax highlighting - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code \ No newline at end of file + - streetsidesoftware.code-spell-checker # Spelling checker for source code diff --git a/.nf-core.yml b/.nf-core.yml index 7a068950..7e48bfc2 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -2,4 +2,4 @@ files_exist: - .github/markdownlint.yml - bin/markdown_to_html.py actions_awsfulltest: False -repository_type: pipeline \ No newline at end of file +repository_type: pipeline diff --git a/.yamllint.yml b/.yamllint.yml deleted file mode 100644 index 487e7571..00000000 --- a/.yamllint.yml +++ /dev/null @@ -1,6 +0,0 @@ -extends: default - -rules: - document-start: disable - line-length: disable - truthy: disable \ No newline at end of file diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 94384ca8..efefe608 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -158,6 +158,11 @@ workflow MHCQUANT { // Index decoy and target hits OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) + /* +======================================================================================== + Under construction +======================================================================================== +*/ // // SUBWORKFLOW: Pre-process step for the quantification of the data @@ -179,6 +184,11 @@ workflow MHCQUANT { } .groupTuple(by: [0]) } + /* +======================================================================================== + Under construction +======================================================================================== +*/ // Merge aligned idXMLfiles OPENMS_IDMERGER(ch_proceeding_idx) From ed68304eee3c6d347d2d9f3463fc810df6196b8a Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:44:59 +0100 Subject: [PATCH 26/88] add .yamllint.yml --- .yamllint.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 .yamllint.yml diff --git a/.yamllint.yml b/.yamllint.yml new file mode 100644 index 00000000..d466deec --- /dev/null +++ b/.yamllint.yml @@ -0,0 +1,6 @@ +extends: default + +rules: + document-start: disable + line-length: disable + truthy: disable From f387bcaadd293f53f5daac378fdc75a32fd36b7b Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:46:29 +0100 Subject: [PATCH 27/88] resolve spacing issue --- workflows/mhcquant.nf | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index efefe608..94384ca8 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -158,11 +158,6 @@ workflow MHCQUANT { // Index decoy and target hits OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) - /* -======================================================================================== - Under construction -======================================================================================== -*/ // // SUBWORKFLOW: Pre-process step for the quantification of the data @@ -184,11 +179,6 @@ workflow MHCQUANT { } .groupTuple(by: [0]) } - /* -======================================================================================== - Under construction -======================================================================================== -*/ // Merge aligned idXMLfiles OPENMS_IDMERGER(ch_proceeding_idx) From 2e3cdd914b0dfd6acdd3ea77722a00b178b9cd52 Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:47:13 +0100 Subject: [PATCH 28/88] linting --- .github/workflows/branch.yml | 1 + .github/workflows/linting.yml | 1 + .github/workflows/linting_comment.yml | 2 ++ 3 files changed, 4 insertions(+) diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 9a2280c8..6f399bfa 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -43,3 +43,4 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false + diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 29088e5b..fda934c0 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -138,3 +138,4 @@ jobs: lint_log.txt lint_results.md PR_number.txt + diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 04758f61..44d72994 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -1,3 +1,4 @@ + name: nf-core linting comment # This workflow is triggered after the linting action is complete # It posts an automated comment to the PR, even if the PR is coming from a fork @@ -26,3 +27,4 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md + From 4a40fbf0ef82868b507437a0793adea4cfe55dfd Mon Sep 17 00:00:00 2001 From: marissaDubbelaar Date: Thu, 17 Mar 2022 13:49:49 +0100 Subject: [PATCH 29/88] linting --- .github/workflows/branch.yml | 1 - .github/workflows/linting.yml | 1 - .github/workflows/linting_comment.yml | 2 -- 3 files changed, 4 deletions(-) diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 6f399bfa..9a2280c8 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -43,4 +43,3 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false - diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fda934c0..29088e5b 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -138,4 +138,3 @@ jobs: lint_log.txt lint_results.md PR_number.txt - diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 44d72994..04758f61 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -1,4 +1,3 @@ - name: nf-core linting comment # This workflow is triggered after the linting action is complete # It posts an automated comment to the PR, even if the PR is coming from a fork @@ -27,4 +26,3 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md - From 5f14f19795b8aa75a6de82de29471d38d0a61679 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 17 Mar 2022 14:51:58 +0100 Subject: [PATCH 30/88] write PSMs files for unquantified data --- subworkflows/local/pre_quantification.nf | 28 ++------------------- workflows/mhcquant.nf | 32 +++++++++++++++++++++--- 2 files changed, 30 insertions(+), 30 deletions(-) diff --git a/subworkflows/local/pre_quantification.nf b/subworkflows/local/pre_quantification.nf index 7c44d85d..34631c2e 100644 --- a/subworkflows/local/pre_quantification.nf +++ b/subworkflows/local/pre_quantification.nf @@ -2,9 +2,6 @@ * Perform the quantification of the samples when the parameter --skip_quantification is not provided */ -include { OPENMS_FALSEDISCOVERYRATE } from '../../modules/local/openms_falsediscoveryrate' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT } from '../../modules/local/openms_idfilter' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_PSMS } from '../../modules/local/openms_textexporter' include { OPENMS_MAPALIGNERIDENTIFICATION } from '../../modules/local/openms_mapaligneridentification' include { OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML @@ -13,31 +10,14 @@ include { workflow PRE_QUANTIFICATION { take: + aligned_hits indexed_hits - ch_mzml_file mzml_files - raw_files main: ch_versions = Channel.empty() - // Calculate fdr for id based alignment - OPENMS_FALSEDISCOVERYRATE(indexed_hits) - ch_versions = ch_versions.mix(OPENMS_FALSEDISCOVERYRATE.out.versions.first().ifEmpty(null)) - // Filter fdr for id based alignment - OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml - .flatMap { it -> [tuple(it[0], it[1], null)]}) - ch_versions = ch_versions.mix(OPENMS_IDFILTER_FOR_ALIGNMENT.out.versions.first().ifEmpty(null)) - // Write the content to a PSMs file - OPENMS_TEXTEXPORTER_PSMS( - OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml - .flatMap { - meta, idxml -> - ident = idxml.baseName.split('_-_')[1] - [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], idxml]] - } - ) // Group samples together if they are replicates - ch_grouped_fdr_filtered = OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml + ch_grouped_fdr_filtered = aligned_hits .map { meta, raw -> [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] @@ -47,10 +27,7 @@ workflow PRE_QUANTIFICATION { OPENMS_MAPALIGNERIDENTIFICATION(ch_grouped_fdr_filtered) ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions.first().ifEmpty(null)) // Intermediate step to join RT transformation files with mzml and idxml channels - //ms_files.mzml mzml_files - .mix(raw_files) - .mix(ch_mzml_file) .join( OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml .transpose() @@ -89,5 +66,4 @@ workflow PRE_QUANTIFICATION { versions = ch_versions ch_proceeding_idx aligned_mzml = OPENMS_MAPRTTRANSFORMERMZML.out.aligned - psms_outcome = OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 94384ca8..eda6696d 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -62,6 +62,11 @@ include { OPENMS_THERMORAWFILEPARSER } from include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' + +include { OPENMS_FALSEDISCOVERYRATE } from '../modules/local/openms_falsediscoveryrate' +include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT } from '../modules/local/openms_idfilter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_PSMS } from '../modules/local/openms_textexporter' + include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' @@ -162,12 +167,31 @@ workflow MHCQUANT { // // SUBWORKFLOW: Pre-process step for the quantification of the data // + + // Calculate fdr for id based alignment + OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out.idxml) + ch_versions = ch_versions.mix(OPENMS_FALSEDISCOVERYRATE.out.versions.first().ifEmpty(null)) + // Filter fdr for id based alignment + OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml + .flatMap { it -> [tuple(it[0], it[1], null)]}) + ch_versions = ch_versions.mix(OPENMS_IDFILTER_FOR_ALIGNMENT.out.versions.first().ifEmpty(null)) + // Write the content to a PSMs file + OPENMS_TEXTEXPORTER_PSMS( + OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml + .flatMap { + meta, idxml -> + ident = idxml.baseName.split('_-_')[1] + [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], idxml]] + } + ) + if(!params.skip_quantification) { PRE_QUANTIFICATION( + OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml, OPENMS_PEPTIDEINDEXER.out.idxml, - ch_mzml_file, - ms_files.mzml, - OPENMS_THERMORAWFILEPARSER.out.mzml + ms_files.mzml + .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) + .mix(ch_mzml_file) ) ch_proceeding_idx = PRE_QUANTIFICATION.out.ch_proceeding_idx ch_versions = ch_versions.mix(PRE_QUANTIFICATION.out.versions.ifEmpty(null)) @@ -217,7 +241,7 @@ workflow MHCQUANT { // if ( !params.skip_quantification) { POST_QUANTIFICATION ( - PRE_QUANTIFICATION.out.psms_outcome, + OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml, PRE_QUANTIFICATION.out.aligned_mzml, filter_q_value ) From fa0ce46632dc20e55441ddc8c29ecfa3667c05aa Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 17 Mar 2022 16:50:21 +0100 Subject: [PATCH 31/88] Include combinded FDR filtered output file for unquantified data --- CHANGELOG.md | 17 ++++++++++++++++- conf/modules.config | 2 +- subworkflows/local/post_quantification.nf | 6 +++--- subworkflows/local/pre_quantification.nf | 2 +- workflows/mhcquant.nf | 11 +++++++---- 5 files changed, 28 insertions(+), 10 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b493caef..590e6f04 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,21 @@ # nf-core/mhcquant: Changelog -## v2.2.0 nfcore/mhcquant "Silver Titanium Ostrich" - 2021/01/14 +## v2.3.0 nfcore/mhcquant for "White Gold Swallow" - 2022/mm/dependency + +### `Added` + +- NF-core template update (version 2.3) +- Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` + +### `Fixed` + +- Typo in previous release date + +### `Dependencies` + +### `Deprecated` + +## v2.2.0 nfcore/mhcquant "Silver Titanium Ostrich" - 2022/01/14 ### `Added` diff --git a/conf/modules.config b/conf/modules.config index 882dfb29..f8af33f7 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -138,7 +138,7 @@ process { publishDir = [ enabled: false ] } - withName: 'OPENMS_TEXTEXPORTER_CSV' { + withName: 'OPENMS_TEXTEXPORTER_UNQUANTIFIED|OPENMS_TEXTEXPORTER_QUANTIFIED' { ext.args = [ "-id:add_metavalues 0" ].join(' ').trim() diff --git a/subworkflows/local/post_quantification.nf b/subworkflows/local/post_quantification.nf index 3d9ffbae..9c720915 100644 --- a/subworkflows/local/post_quantification.nf +++ b/subworkflows/local/post_quantification.nf @@ -5,7 +5,7 @@ include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../../modules/local/openms_featurefinderidentification' include { OPENMS_FEATURELINKERUNLABELEDKD } from '../../modules/local/openms_featurelinkerunlabeledkd' include { OPENMS_IDCONFLICTRESOLVER } from '../../modules/local/openms_idconflictresolver' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_CSV } from '../../modules/local/openms_textexporter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_QUANTIFIED } from '../../modules/local/openms_textexporter' include { OPENMS_MZTABEXPORTER } from '../../modules/local/openms_mztabexporter' workflow POST_QUANTIFICATION { @@ -39,8 +39,8 @@ workflow POST_QUANTIFICATION { OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) ch_versions = ch_versions.mix(OPENMS_IDCONFLICTRESOLVER.out.versions.first().ifEmpty(null)) // Export all information as text to csv - OPENMS_TEXTEXPORTER_CSV(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) - ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER_CSV.out.versions.first().ifEmpty(null)) + OPENMS_TEXTEXPORTER_QUANTIFIED(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) + ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER_QUANTIFIED.out.versions.first().ifEmpty(null)) // Export all information as mzTab OPENMS_MZTABEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTER.out.versions.first().ifEmpty(null)) diff --git a/subworkflows/local/pre_quantification.nf b/subworkflows/local/pre_quantification.nf index 34631c2e..a23dc14c 100644 --- a/subworkflows/local/pre_quantification.nf +++ b/subworkflows/local/pre_quantification.nf @@ -23,7 +23,7 @@ workflow PRE_QUANTIFICATION { [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] } .groupTuple(by: [0]) - // Compute alignment rt transformatio + // Compute alignment rt transformation OPENMS_MAPALIGNERIDENTIFICATION(ch_grouped_fdr_filtered) ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions.first().ifEmpty(null)) // Intermediate step to join RT transformation files with mzml and idxml channels diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index eda6696d..f41b5399 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -71,6 +71,7 @@ include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_UNQUANTIFIED } from '../modules/local/openms_textexporter' include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/modules/custom/dumpsoftwareversions/main' include { MULTIQC } from '../modules/nf-core/modules/multiqc/main' @@ -164,10 +165,6 @@ workflow MHCQUANT { OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) - // - // SUBWORKFLOW: Pre-process step for the quantification of the data - // - // Calculate fdr for id based alignment OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out.idxml) ch_versions = ch_versions.mix(OPENMS_FALSEDISCOVERYRATE.out.versions.first().ifEmpty(null)) @@ -185,6 +182,10 @@ workflow MHCQUANT { } ) + // + // SUBWORKFLOW: Pre-process step for the quantification of the data + // + if(!params.skip_quantification) { PRE_QUANTIFICATION( OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml, @@ -246,6 +247,8 @@ workflow MHCQUANT { filter_q_value ) ch_versions = ch_versions.mix(POST_QUANTIFICATION.out.versions.ifEmpty(null)) + } else { + OPENMS_TEXTEXPORTER_UNQUANTIFIED (filter_q_value.flatMap { ident, meta, idxml -> [[meta, idxml]] }) } // From c0b1705e513553a06b6872bcbcc814fc62b643b9 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 17 Mar 2022 16:51:54 +0100 Subject: [PATCH 32/88] Update CHANGELOG --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 590e6f04..a5c4faa1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,7 @@ - NF-core template update (version 2.3) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` +- Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write an combinded FDR filtered output file for unquantified data ### `Fixed` From c0f87505a097a3ad10924e07a3e2d05815734412 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 17 Mar 2022 16:54:37 +0100 Subject: [PATCH 33/88] Removed typo from CHANGELOG --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a5c4faa1..de0478ea 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## v2.3.0 nfcore/mhcquant for "White Gold Swallow" - 2022/mm/dependency +## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/dependency ### `Added` From 52cb8afa17a64b526198fd6b56c89b0c6ce95304 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 18 Mar 2022 14:56:10 +0100 Subject: [PATCH 34/88] fix typos --- .yamllint.yml | 6 ------ CHANGELOG.md | 4 ++-- 2 files changed, 2 insertions(+), 8 deletions(-) delete mode 100644 .yamllint.yml diff --git a/.yamllint.yml b/.yamllint.yml deleted file mode 100644 index d466deec..00000000 --- a/.yamllint.yml +++ /dev/null @@ -1,6 +0,0 @@ -extends: default - -rules: - document-start: disable - line-length: disable - truthy: disable diff --git a/CHANGELOG.md b/CHANGELOG.md index de0478ea..6e30c20e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,9 +4,9 @@ ### `Added` -- NF-core template update (version 2.3) +- nf-core template update (version 2.3) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` -- Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write an combinded FDR filtered output file for unquantified data +- Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data ### `Fixed` From dcf46ab98129f158dd728f00ab6b1ab773ae85bd Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 18 Mar 2022 14:56:26 +0100 Subject: [PATCH 35/88] linting fix --- .github/workflows/branch.yml | 1 + .github/workflows/linting.yml | 1 + .github/workflows/linting_comment.yml | 2 ++ 3 files changed, 4 insertions(+) diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 9a2280c8..6f399bfa 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -43,3 +43,4 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false + diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 29088e5b..fda934c0 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -138,3 +138,4 @@ jobs: lint_log.txt lint_results.md PR_number.txt + diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 04758f61..44d72994 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -1,3 +1,4 @@ + name: nf-core linting comment # This workflow is triggered after the linting action is complete # It posts an automated comment to the PR, even if the PR is coming from a fork @@ -26,3 +27,4 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md + From 43eeb158ae3495704d2ceabd64c201c46ea98fa7 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 18 Mar 2022 14:56:55 +0100 Subject: [PATCH 36/88] bump version --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 9db0570e..aed85fb4 100644 --- a/nextflow.config +++ b/nextflow.config @@ -213,7 +213,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '!>=21.10.3' - version = '2.2.0' + version = '2.3.0dev' } // Function to ensure that resource requirements don't go beyond From dd5c7981de57213b08cab4f07fe646e85a3c7ef5 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 18 Mar 2022 15:03:32 +0100 Subject: [PATCH 37/88] add .yamllint.yml --- .yamllint.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 .yamllint.yml diff --git a/.yamllint.yml b/.yamllint.yml new file mode 100644 index 00000000..d466deec --- /dev/null +++ b/.yamllint.yml @@ -0,0 +1,6 @@ +extends: default + +rules: + document-start: disable + line-length: disable + truthy: disable From 47642d27756781139b025efd1a0f048091482517 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 23 Mar 2022 13:52:56 +0000 Subject: [PATCH 38/88] Template update for nf-core/tools version 2.3.1 --- .editorconfig | 5 +- .github/CONTRIBUTING.md | 15 +- .github/ISSUE_TEMPLATE/bug_report.yml | 1 - .github/PULL_REQUEST_TEMPLATE.md | 6 +- .github/workflows/awsfulltest.yml | 1 - .github/workflows/awstest.yml | 2 +- .github/workflows/branch.yml | 5 +- .github/workflows/ci.yml | 12 +- .github/workflows/linting.yml | 85 ++--------- .github/workflows/linting_comment.yml | 3 +- .gitpod.yml | 16 +- .markdownlint.yml | 14 -- .prettierrc.yml | 1 + .yamllint.yml | 6 - CHANGELOG.md | 2 + CITATIONS.md | 27 ++-- README.md | 31 ++-- assets/email_template.html | 142 ++++++++++++------ assets/multiqc_config.yaml | 11 -- assets/multiqc_config.yml | 11 ++ assets/schema_input.json | 5 +- docs/README.md | 8 +- docs/output.md | 28 ++-- docs/usage.md | 109 +++++++------- modules.json | 8 +- .../custom/dumpsoftwareversions/main.nf | 3 + .../custom/dumpsoftwareversions/meta.yml | 2 +- modules/nf-core/modules/fastqc/main.nf | 3 + modules/nf-core/modules/fastqc/meta.yml | 90 +++++------ modules/nf-core/modules/multiqc/main.nf | 9 +- modules/nf-core/modules/multiqc/meta.yml | 66 ++++---- nextflow_schema.json | 14 +- workflows/mhcquant.nf | 2 +- 33 files changed, 361 insertions(+), 382 deletions(-) delete mode 100644 .markdownlint.yml create mode 100644 .prettierrc.yml delete mode 100644 .yamllint.yml delete mode 100644 assets/multiqc_config.yaml create mode 100644 assets/multiqc_config.yml diff --git a/.editorconfig b/.editorconfig index 95549501..b6b31907 100644 --- a/.editorconfig +++ b/.editorconfig @@ -8,12 +8,9 @@ trim_trailing_whitespace = true indent_size = 4 indent_style = space -[*.{yml,yaml}] +[*.{md,yml,yaml,html,css,scss,js}] indent_size = 2 -[*.json] -insert_final_newline = unset - # These files are edited and tested upstream in nf-core/modules [/modules/nf-core/**] charset = unset diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 1312f3db..e93e473a 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -15,8 +15,7 @@ Contributions to the code are even more welcome ;) If you'd like to write some code for nf-core/mhcquant, the standard workflow is as follows: -1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work - * If there isn't one already, please create one so that others know you're working on this +1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work. If there isn't one already, please create one so that others know you're working on this 2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [nf-core/mhcquant repository](https://github.com/nf-core/mhcquant) to your GitHub account 3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) 4. Use `nf-core schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). @@ -49,9 +48,9 @@ These tests are run both with the latest available version of `Nextflow` and als :warning: Only in the unlikely and regretful event of a release happening with a bug. -* On your own fork, make a new branch `patch` based on `upstream/master`. -* Fix the bug, and bump version (X.Y.Z+1). -* A PR should be made on `master` from patch to directly this particular bug. +- On your own fork, make a new branch `patch` based on `upstream/master`. +- Fix the bug, and bump version (X.Y.Z+1). +- A PR should be made on `master` from patch to directly this particular bug. ## Getting help @@ -73,7 +72,7 @@ If you wish to contribute a new step, please use the following coding standards: 6. Add sanity checks and validation for all relevant parameters. 7. Perform local tests to validate that the new code works as expected. 8. If applicable, add a new test command in `.github/workflow/ci.yml`. -9. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. +9. Update MultiQC config `assets/multiqc_config.yml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. 10. Add a description of the output files and if relevant any appropriate images from the MultiQC report to `docs/output.md`. ### Default values @@ -92,8 +91,8 @@ The process resources can be passed on to the tool dynamically within the proces Please use the following naming schemes, to make it easy to understand what is going where. -* initial process channel: `ch_output_from_` -* intermediate and terminal channels: `ch__for_` +- initial process channel: `ch_output_from_` +- intermediate and terminal channels: `ch__for_` ### Nextflow version bumping diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 11baf3ec..93fe63de 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -2,7 +2,6 @@ name: Bug report description: Report something that is broken or incorrect labels: bug body: - - type: markdown attributes: value: | diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index eeb1e55f..5ad4a971 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -16,10 +16,10 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker` --outdir `). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 2940644e..384911b0 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -18,7 +18,6 @@ jobs: # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters - with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 71da6865..63ebabdc 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -10,9 +10,9 @@ jobs: if: github.repository == 'nf-core/mhcquant' runs-on: ubuntu-latest steps: + # Launch workflow using Tower CLI tool action - name: Launch workflow via tower uses: nf-core/tower-action@v3 - with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 6f399bfa..2759e501 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,8 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] - + "{ [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]]" # If the above check failed, post a comment on the PR explaining the failure # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets @@ -43,4 +42,4 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false - +# diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e85768fc..71bc2d86 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -16,18 +16,18 @@ jobs: test: name: Run pipeline with test data # Only run on push if this is the nf-core dev branch (merged PRs) - if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} + if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }}" runs-on: ubuntu-latest strategy: matrix: # Nextflow versions include: # Test pipeline minimum Nextflow version - - NXF_VER: '21.10.3' - NXF_EDGE: '' + - NXF_VER: "21.10.3" + NXF_EDGE: "" # Test latest edge release of Nextflow - - NXF_VER: '' - NXF_EDGE: '1' + - NXF_VER: "" + NXF_EDGE: "1" steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -48,3 +48,5 @@ jobs: # Remember that you can parallelise this by using strategy.matrix run: | nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results + +# diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fda934c0..e9cf5de3 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -1,6 +1,7 @@ name: nf-core linting # This workflow is triggered on pushes and PRs to the repository. -# It runs the `nf-core lint` and markdown lint tests to ensure that the code meets the nf-core guidelines +# It runs the `nf-core lint` and markdown lint tests to ensure +# that the code meets the nf-core guidelines. on: push: pull_request: @@ -8,42 +9,6 @@ on: types: [published] jobs: - Markdown: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: actions/setup-node@v2 - - name: Install markdownlint - run: npm install -g markdownlint-cli - - name: Run Markdownlint - run: markdownlint . - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 - with: - message: | - ## Markdown linting is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install `markdownlint-cli` - * On Mac: `brew install markdownlint-cli` - * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) - * Fix the markdown errors - * Automatically: `markdownlint . --fix` - * Manually resolve anything left from `markdownlint .` - - Once you push these changes the test should pass, and you can hide this comment :+1: - - We highly recommend setting up markdownlint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! - - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false - EditorConfig: runs-on: ubuntu-latest steps: @@ -55,49 +20,24 @@ jobs: run: npm install -g editorconfig-checker - name: Run ECLint check - run: editorconfig-checker -exclude README.md $(git ls-files | grep -v test) + run: editorconfig-checker -exclude README.md $(find .* -type f | grep -v '.git\|.py\|.md\|json\|yml\|yaml\|html\|css\|work\|.nextflow\|build\|nf_core.egg-info\|log.txt\|Makefile') - YAML: + Prettier: runs-on: ubuntu-latest steps: - - name: Checkout - uses: actions/checkout@master - - name: 'Yamllint' - uses: karancode/yamllint-github-action@master - with: - yamllint_file_or_dir: '.' - yamllint_config_filepath: '.yamllint.yml' - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 - with: - message: | - ## YAML linting is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install `yamllint` - * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) - instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) - * Fix the markdown errors - * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml") -c ./.yamllint.yml` - * Fix any reported errors in your YAML files + - uses: actions/checkout@v2 - Once you push these changes the test should pass, and you can hide this comment :+1: + - uses: actions/setup-node@v2 - We highly recommend setting up yaml-lint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + - name: Install Prettier + run: npm install -g prettier - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false + - name: Run Prettier --check + run: prettier --check ${GITHUB_WORKSPACE} nf-core: runs-on: ubuntu-latest steps: - - name: Check out pipeline code uses: actions/checkout@v2 @@ -110,8 +50,8 @@ jobs: - uses: actions/setup-python@v1 with: - python-version: '3.6' - architecture: 'x64' + python-version: "3.6" + architecture: "x64" - name: Install dependencies run: | @@ -139,3 +79,4 @@ jobs: lint_results.md PR_number.txt +# diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 44d72994..91c487a1 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -1,4 +1,3 @@ - name: nf-core linting comment # This workflow is triggered after the linting action is complete # It posts an automated comment to the PR, even if the PR is coming from a fork @@ -27,4 +26,4 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md - +# diff --git a/.gitpod.yml b/.gitpod.yml index b7d4cee1..c452ee93 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -2,13 +2,13 @@ image: nfcore/gitpod:latest vscode: extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files + - codezombiech.gitignore # Language support for .gitignore files # - cssho.vscode-svgviewer # SVG viewer - - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors # - nextflow.nextflow # Nextflow syntax highlighting - - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code diff --git a/.markdownlint.yml b/.markdownlint.yml deleted file mode 100644 index 9e605fcf..00000000 --- a/.markdownlint.yml +++ /dev/null @@ -1,14 +0,0 @@ -# Markdownlint configuration file -default: true -line-length: false -ul-indent: - indent: 4 -no-duplicate-header: - siblings_only: true -no-inline-html: - allowed_elements: - - img - - p - - kbd - - details - - summary diff --git a/.prettierrc.yml b/.prettierrc.yml new file mode 100644 index 00000000..c81f9a76 --- /dev/null +++ b/.prettierrc.yml @@ -0,0 +1 @@ +printWidth: 120 diff --git a/.yamllint.yml b/.yamllint.yml deleted file mode 100644 index d466deec..00000000 --- a/.yamllint.yml +++ /dev/null @@ -1,6 +0,0 @@ -extends: default - -rules: - document-start: disable - line-length: disable - truthy: disable diff --git a/CHANGELOG.md b/CHANGELOG.md index 81c64094..febfa011 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,6 +11,8 @@ Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re ### `Fixed` +- Clarified conda usage and added an installation tutorial for Singularity since the one on Syllabs' website uses an outdate version of GO Compiler + ### `Dependencies` ### `Deprecated` diff --git a/CITATIONS.md b/CITATIONS.md index c55beb09..f19ab2c2 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -10,23 +10,26 @@ ## Pipeline tools -* [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) +- [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) -* [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) - > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. +- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) + > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. ## Software packaging/containerisation tools -* [Anaconda](https://anaconda.com) - > Anaconda Software Distribution. Computer software. Vers. 2-2.4.0. Anaconda, Nov. 2016. Web. +- [Anaconda](https://anaconda.com) -* [Bioconda](https://pubmed.ncbi.nlm.nih.gov/29967506/) - > Grüning B, Dale R, Sjödin A, Chapman BA, Rowe J, Tomkins-Tinch CH, Valieris R, Köster J; Bioconda Team. Bioconda: sustainable and comprehensive software distribution for the life sciences. Nat Methods. 2018 Jul;15(7):475-476. doi: 10.1038/s41592-018-0046-7. PubMed PMID: 29967506. + > Anaconda Software Distribution. Computer software. Vers. 2-2.4.0. Anaconda, Nov. 2016. Web. -* [BioContainers](https://pubmed.ncbi.nlm.nih.gov/28379341/) - > da Veiga Leprevost F, Grüning B, Aflitos SA, Röst HL, Uszkoreit J, Barsnes H, Vaudel M, Moreno P, Gatto L, Weber J, Bai M, Jimenez RC, Sachsenberg T, Pfeuffer J, Alvarez RV, Griss J, Nesvizhskii AI, Perez-Riverol Y. BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics. 2017 Aug 15;33(16):2580-2582. doi: 10.1093/bioinformatics/btx192. PubMed PMID: 28379341; PubMed Central PMCID: PMC5870671. +- [Bioconda](https://pubmed.ncbi.nlm.nih.gov/29967506/) -* [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) + > Grüning B, Dale R, Sjödin A, Chapman BA, Rowe J, Tomkins-Tinch CH, Valieris R, Köster J; Bioconda Team. Bioconda: sustainable and comprehensive software distribution for the life sciences. Nat Methods. 2018 Jul;15(7):475-476. doi: 10.1038/s41592-018-0046-7. PubMed PMID: 29967506. -* [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) - > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. +- [BioContainers](https://pubmed.ncbi.nlm.nih.gov/28379341/) + + > da Veiga Leprevost F, Grüning B, Aflitos SA, Röst HL, Uszkoreit J, Barsnes H, Vaudel M, Moreno P, Gatto L, Weber J, Bai M, Jimenez RC, Sachsenberg T, Pfeuffer J, Alvarez RV, Griss J, Nesvizhskii AI, Perez-Riverol Y. BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics. 2017 Aug 15;33(16):2580-2582. doi: 10.1093/bioinformatics/btx192. PubMed PMID: 28379341; PubMed Central PMCID: PMC5870671. + +- [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) + +- [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) + > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. diff --git a/README.md b/README.md index ce9df5c6..914cbe3f 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) +# ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_dark.png#gh-dark-mode-only) [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22) @@ -17,11 +17,13 @@ ## Introduction + **nf-core/mhcquant** is a bioinformatics best-practice analysis pipeline for Identify and quantify peptides from mass spectrometry raw data. The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community! + On release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources. The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/mhcquant/results). ## Pipeline summary @@ -35,28 +37,28 @@ On release, automated continuous integration tests run the pipeline on a full-si 1. Install [`Nextflow`](https://www.nextflow.io/docs/latest/getstarted.html#installation) (`>=21.10.3`) -2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ +2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) (you can follow [this tutorial](https://singularity-tutorial.github.io/01-installation/)), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(you can use [`Conda`](https://conda.io/miniconda.html) both to install Nextflow itself and also to manage software within pipelines. Please only use it within pipelines as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_. 3. Download the pipeline and test it on a minimal dataset with a single command: - ```console - nextflow run nf-core/mhcquant -profile test,YOURPROFILE --outdir - ``` + ```console + nextflow run nf-core/mhcquant -profile test,YOURPROFILE --outdir + ``` - Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. + Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. - > * The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. - > * Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. - > * If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. - > * If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. + > - The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. + > - Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. + > - If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. + > - If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. 4. Start running your own analysis! - + - ```console - nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile - ``` + ```console + nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile + ``` ## Documentation @@ -82,6 +84,7 @@ For further information or help, don't hesitate to get in touch on the [Slack `# + An extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file. You can cite the `nf-core` publication as follows: diff --git a/assets/email_template.html b/assets/email_template.html index 55411550..27035c21 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -1,53 +1,111 @@ - - - - + + + + - - nf-core/mhcquant Pipeline Report - - -
    + + + nf-core/mhcquant Pipeline Report + + +
    + - +

    nf-core/mhcquant v${version}

    +

    Run Name: $runName

    -

    nf-core/mhcquant v${version}

    -

    Run Name: $runName

    - -<% if (!success){ - out << """ -
    -

    nf-core/mhcquant execution completed unsuccessfully!

    + <% if (!success){ out << """ +
    +

    nf-core/mhcquant execution completed unsuccessfully!

    The exit status of the task that caused the workflow execution to fail was: $exitStatus.

    The full error message was:

    - 
    ${errorReport}
    -
    - """ -} else { - out << """ -
    + 
    ${errorReport}
    +
    + """ } else { out << """ +
    nf-core/mhcquant execution completed successfully! -
    - """ -} -%> +
    + """ } %> -

    The workflow was completed at $dateComplete (duration: $duration)

    -

    The command used to launch the workflow was as follows:

    -
    $commandLine
    +

    The workflow was completed at $dateComplete (duration: $duration)

    +

    The command used to launch the workflow was as follows:

    + 
    +$commandLine
    -

    Pipeline Configuration:

    - - - <% out << summary.collect{ k,v -> "" }.join("\n") %> - -
    $k
    $v
    +

    Pipeline Configuration:

    + + + <% out << summary.collect{ k,v -> " + + + + + " }.join("\n") %> + +
    + $k + + 
    $v
    +
    -

    nf-core/mhcquant

    -

    https://github.com/nf-core/mhcquant

    - -
    - - +

    nf-core/mhcquant

    +

    https://github.com/nf-core/mhcquant

    +
    + diff --git a/assets/multiqc_config.yaml b/assets/multiqc_config.yaml deleted file mode 100644 index 76398921..00000000 --- a/assets/multiqc_config.yaml +++ /dev/null @@ -1,11 +0,0 @@ -report_comment: > - This report has been generated by the nf-core/mhcquant - analysis pipeline. For information about how to interpret these results, please see the - documentation. -report_section_order: - software_versions: - order: -1000 - nf-core-mhcquant-summary: - order: -1001 - -export_plots: true diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml new file mode 100644 index 00000000..eaed6ec9 --- /dev/null +++ b/assets/multiqc_config.yml @@ -0,0 +1,11 @@ +report_comment: > + This report has been generated by the nf-core/mhcquant + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + software_versions: + order: -1000 + "nf-core-mhcquant-summary": + order: -1001 + +export_plots: true diff --git a/assets/schema_input.json b/assets/schema_input.json index 7f5dc79e..4c96cfbf 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -31,9 +31,6 @@ ] } }, - "required": [ - "sample", - "fastq_1" - ] + "required": ["sample", "fastq_1"] } } diff --git a/docs/README.md b/docs/README.md index 03f97690..72c33b41 100644 --- a/docs/README.md +++ b/docs/README.md @@ -2,9 +2,9 @@ The nf-core/mhcquant documentation is split into the following pages: -* [Usage](usage.md) - * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. -* [Output](output.md) - * An overview of the different results produced by the pipeline and how to interpret them. +- [Usage](usage.md) + - An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. +- [Output](output.md) + - An overview of the different results produced by the pipeline and how to interpret them. You can find a lot more documentation about installing, configuring and running nf-core pipelines on the website: [https://nf-co.re](https://nf-co.re) diff --git a/docs/output.md b/docs/output.md index a4b46a45..d185c957 100644 --- a/docs/output.md +++ b/docs/output.md @@ -12,18 +12,18 @@ The directories listed below will be created in the results directory after the The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: -* [FastQC](#fastqc) - Raw read QC -* [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline -* [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution +- [FastQC](#fastqc) - Raw read QC +- [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline +- [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution ### FastQC
    Output files -* `fastqc/` - * `*_fastqc.html`: FastQC report containing quality metrics. - * `*_fastqc.zip`: Zip archive containing the FastQC report, tab-delimited data file and plot images. +- `fastqc/` + - `*_fastqc.html`: FastQC report containing quality metrics. + - `*_fastqc.zip`: Zip archive containing the FastQC report, tab-delimited data file and plot images.
    @@ -42,10 +42,10 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d
    Output files -* `multiqc/` - * `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. - * `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. - * `multiqc_plots/`: directory containing static images from the report in various formats. +- `multiqc/` + - `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. + - `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. + - `multiqc_plots/`: directory containing static images from the report in various formats.
    @@ -58,10 +58,10 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ
    Output files -* `pipeline_info/` - * Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. - * Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. +- `pipeline_info/` + - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. + - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. + - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`.
    diff --git a/docs/usage.md b/docs/usage.md index 0a54951e..a14fd31f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -44,11 +44,11 @@ TREATMENT_REP3,AEG588A6_S6_L003_R1_001.fastq.gz, TREATMENT_REP3,AEG588A6_S6_L004_R1_001.fastq.gz, ``` -| Column | Description | -|----------------|----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| -| `sample` | Custom sample name. This entry will be identical for multiple sequencing libraries/runs from the same sample. Spaces in sample names are automatically converted to underscores (`_`). | -| `fastq_1` | Full path to FastQ file for Illumina short reads 1. File has to be gzipped and have the extension ".fastq.gz" or ".fq.gz". | -| `fastq_2` | Full path to FastQ file for Illumina short reads 2. File has to be gzipped and have the extension ".fastq.gz" or ".fq.gz". | +| Column | Description | +| --------- | -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | +| `sample` | Custom sample name. This entry will be identical for multiple sequencing libraries/runs from the same sample. Spaces in sample names are automatically converted to underscores (`_`). | +| `fastq_1` | Full path to FastQ file for Illumina short reads 1. File has to be gzipped and have the extension ".fastq.gz" or ".fq.gz". | +| `fastq_2` | Full path to FastQ file for Illumina short reads 2. File has to be gzipped and have the extension ".fastq.gz" or ".fq.gz". | An [example samplesheet](../assets/samplesheet.csv) has been provided with the pipeline. @@ -57,7 +57,7 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p The typical command for running the pipeline is as follows: ```console -nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile docker +nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. @@ -65,9 +65,9 @@ This will launch the pipeline with the `docker` configuration profile. See below Note that the pipeline will create the following files in your working directory: ```console -work # Directory containing the nextflow working files -results # Finished results (configurable, see below) -.nextflow_log # Log file from Nextflow +work # Directory containing the nextflow working files + # Finished results in specified location (defined with --outdir) +.nextflow_log # Log file from Nextflow # Other nextflow hidden files, eg. history of pipeline runs and old logs. ``` @@ -106,25 +106,25 @@ They are loaded in sequence, so later profiles can overwrite earlier profiles. If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended. -* `docker` - * A generic configuration profile to be used with [Docker](https://docker.com/) -* `singularity` - * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) -* `podman` - * A generic configuration profile to be used with [Podman](https://podman.io/) -* `shifter` - * A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) -* `charliecloud` - * A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) -* `conda` - * A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. -* `test` - * A profile with a complete configuration for automated testing - * Includes links to test data so needs no other parameters +- `docker` + - A generic configuration profile to be used with [Docker](https://docker.com/) +- `singularity` + - A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) +- `podman` + - A generic configuration profile to be used with [Podman](https://podman.io/) +- `shifter` + - A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) +- `charliecloud` + - A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) +- `conda` + - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. +- `test` + - A profile with a complete configuration for automated testing + - Includes links to test data so needs no other parameters ### `-resume` -Specify this when restarting a pipeline. Nextflow will used cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. +Specify this when restarting a pipeline. Nextflow will use cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. For input to be considered the same, not only the names must be identical but the files' contents as well. For more info about this parameter, see [this blog post](https://www.nextflow.io/blog/2019/demystifying-nextflow-resume.html). You can also supply a run name to resume a specific run: `-resume [run-name]`. Use the `nextflow log` command to show previous run names. @@ -186,6 +186,7 @@ process { ``` > **NB:** We specify the full process name i.e. `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN` in the config file because this takes priority over the short name (`STAR_ALIGN`) and allows existing configuration using the full process name to be correctly overridden. +> > If you get a warning suggesting that the process selector isn't recognised check that the process name has been specified correctly. ### Updating containers @@ -196,35 +197,35 @@ The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementatio 2. Find the latest version of the Biocontainer available on [Quay.io](https://quay.io/repository/biocontainers/pangolin?tag=latest&tab=tags) 3. Create the custom config accordingly: - * For Docker: - - ```nextflow - process { - withName: PANGOLIN { - container = 'quay.io/biocontainers/pangolin:3.0.5--pyhdfd78af_0' - } - } - ``` - - * For Singularity: - - ```nextflow - process { - withName: PANGOLIN { - container = 'https://depot.galaxyproject.org/singularity/pangolin:3.0.5--pyhdfd78af_0' - } - } - ``` - - * For Conda: - - ```nextflow - process { - withName: PANGOLIN { - conda = 'bioconda::pangolin=3.0.5' - } - } - ``` + - For Docker: + + ```nextflow + process { + withName: PANGOLIN { + container = 'quay.io/biocontainers/pangolin:3.0.5--pyhdfd78af_0' + } + } + ``` + + - For Singularity: + + ```nextflow + process { + withName: PANGOLIN { + container = 'https://depot.galaxyproject.org/singularity/pangolin:3.0.5--pyhdfd78af_0' + } + } + ``` + + - For Conda: + + ```nextflow + process { + withName: PANGOLIN { + conda = 'bioconda::pangolin=3.0.5' + } + } + ``` > **NB:** If you wish to periodically update individual tool-specific results (e.g. Pangolin) generated by the pipeline then you must ensure to keep the `work/` directory otherwise the `-resume` ability of the pipeline will be compromised and it will restart from scratch. diff --git a/modules.json b/modules.json index b742a634..1ef86afd 100644 --- a/modules.json +++ b/modules.json @@ -4,14 +4,14 @@ "repos": { "nf-core/modules": { "custom/dumpsoftwareversions": { - "git_sha": "20d8250d9f39ddb05dfb437603aaf99b5c0b2b41" + "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" }, "fastqc": { - "git_sha": "9d0cad583b9a71a6509b754fdf589cbfbed08961" + "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" }, "multiqc": { - "git_sha": "20d8250d9f39ddb05dfb437603aaf99b5c0b2b41" + "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" } } } -} \ No newline at end of file +} diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf b/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf index 934bb467..327d5100 100644 --- a/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/main.nf @@ -15,6 +15,9 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { path "software_versions_mqc.yml", emit: mqc_yml path "versions.yml" , emit: versions + when: + task.ext.when == null || task.ext.when + script: def args = task.ext.args ?: '' template 'dumpsoftwareversions.py' diff --git a/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml index 5b5b8a60..60b546a0 100644 --- a/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/modules/custom/dumpsoftwareversions/meta.yml @@ -8,7 +8,7 @@ tools: description: Custom module used to dump software versions within the nf-core pipeline template homepage: https://github.com/nf-core/tools documentation: https://github.com/nf-core/tools - licence: ['MIT'] + licence: ["MIT"] input: - versions: type: file diff --git a/modules/nf-core/modules/fastqc/main.nf b/modules/nf-core/modules/fastqc/main.nf index d250eca0..ed6b8c50 100644 --- a/modules/nf-core/modules/fastqc/main.nf +++ b/modules/nf-core/modules/fastqc/main.nf @@ -15,6 +15,9 @@ process FASTQC { tuple val(meta), path("*.zip") , emit: zip path "versions.yml" , emit: versions + when: + task.ext.when == null || task.ext.when + script: def args = task.ext.args ?: '' // Add soft-links to original FastQs for consistent naming in pipeline diff --git a/modules/nf-core/modules/fastqc/meta.yml b/modules/nf-core/modules/fastqc/meta.yml index b09553a3..4da5bb5a 100644 --- a/modules/nf-core/modules/fastqc/meta.yml +++ b/modules/nf-core/modules/fastqc/meta.yml @@ -1,52 +1,52 @@ name: fastqc description: Run FastQC on sequenced reads keywords: - - quality control - - qc - - adapters - - fastq + - quality control + - qc + - adapters + - fastq tools: - - fastqc: - description: | - FastQC gives general quality metrics about your reads. - It provides information about the quality score distribution - across your reads, the per base sequence content (%A/C/G/T). - You get information about adapter contamination and other - overrepresented sequences. - homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ - documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ - licence: ['GPL-2.0-only'] + - fastqc: + description: | + FastQC gives general quality metrics about your reads. + It provides information about the quality score distribution + across your reads, the per base sequence content (%A/C/G/T). + You get information about adapter contamination and other + overrepresented sequences. + homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ + documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ + licence: ["GPL-2.0-only"] input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - reads: - type: file - description: | - List of input FastQ files of size 1 and 2 for single-end and paired-end data, - respectively. + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - reads: + type: file + description: | + List of input FastQ files of size 1 and 2 for single-end and paired-end data, + respectively. output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - html: - type: file - description: FastQC report - pattern: "*_{fastqc.html}" - - zip: - type: file - description: FastQC report archive - pattern: "*_{fastqc.zip}" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - html: + type: file + description: FastQC report + pattern: "*_{fastqc.html}" + - zip: + type: file + description: FastQC report archive + pattern: "*_{fastqc.zip}" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - - "@drpatelh" - - "@grst" - - "@ewels" - - "@FelixKrueger" + - "@drpatelh" + - "@grst" + - "@ewels" + - "@FelixKrueger" diff --git a/modules/nf-core/modules/multiqc/main.nf b/modules/nf-core/modules/multiqc/main.nf index 3dceb162..1264aac1 100644 --- a/modules/nf-core/modules/multiqc/main.nf +++ b/modules/nf-core/modules/multiqc/main.nf @@ -1,10 +1,10 @@ process MULTIQC { label 'process_medium' - conda (params.enable_conda ? 'bioconda::multiqc=1.11' : null) + conda (params.enable_conda ? 'bioconda::multiqc=1.12' : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.11--pyhdfd78af_0' : - 'quay.io/biocontainers/multiqc:1.11--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.12--pyhdfd78af_0' : + 'quay.io/biocontainers/multiqc:1.12--pyhdfd78af_0' }" input: path multiqc_files @@ -15,6 +15,9 @@ process MULTIQC { path "*_plots" , optional:true, emit: plots path "versions.yml" , emit: versions + when: + task.ext.when == null || task.ext.when + script: def args = task.ext.args ?: '' """ diff --git a/modules/nf-core/modules/multiqc/meta.yml b/modules/nf-core/modules/multiqc/meta.yml index 63c75a45..6fa891ef 100644 --- a/modules/nf-core/modules/multiqc/meta.yml +++ b/modules/nf-core/modules/multiqc/meta.yml @@ -1,40 +1,40 @@ name: MultiQC description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: - - QC - - bioinformatics tools - - Beautiful stand-alone HTML report + - QC + - bioinformatics tools + - Beautiful stand-alone HTML report tools: - - multiqc: - description: | - MultiQC searches a given directory for analysis logs and compiles a HTML report. - It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. - homepage: https://multiqc.info/ - documentation: https://multiqc.info/docs/ - licence: ['GPL-3.0-or-later'] + - multiqc: + description: | + MultiQC searches a given directory for analysis logs and compiles a HTML report. + It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. + homepage: https://multiqc.info/ + documentation: https://multiqc.info/docs/ + licence: ["GPL-3.0-or-later"] input: - - multiqc_files: - type: file - description: | - List of reports / files recognised by MultiQC, for example the html and zip output of FastQC + - multiqc_files: + type: file + description: | + List of reports / files recognised by MultiQC, for example the html and zip output of FastQC output: - - report: - type: file - description: MultiQC report file - pattern: "multiqc_report.html" - - data: - type: dir - description: MultiQC data dir - pattern: "multiqc_data" - - plots: - type: file - description: Plots created by MultiQC - pattern: "*_data" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - report: + type: file + description: MultiQC report file + pattern: "multiqc_report.html" + - data: + type: dir + description: MultiQC data dir + pattern: "multiqc_data" + - plots: + type: file + description: Plots created by MultiQC + pattern: "*_data" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - - "@abhi18av" - - "@bunop" - - "@drpatelh" + - "@abhi18av" + - "@bunop" + - "@drpatelh" diff --git a/nextflow_schema.json b/nextflow_schema.json index 3b9e1a93..b02bf4c3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -10,10 +10,7 @@ "type": "object", "fa_icon": "fas fa-terminal", "description": "Define where the pipeline should find input data and save output data.", - "required": [ - "input", - "outdir" - ], + "required": ["input", "outdir"], "properties": { "input": { "type": "string", @@ -185,14 +182,7 @@ "description": "Method used to save pipeline results to output directory.", "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", "fa_icon": "fas fa-copy", - "enum": [ - "symlink", - "rellink", - "link", - "copy", - "copyNoFollow", - "move" - ], + "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], "hidden": true }, "email_on_fail": { diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 2812324c..6288ec52 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -23,7 +23,7 @@ if (params.input) { ch_input = file(params.input) } else { exit 1, 'Input sample ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -ch_multiqc_config = file("$projectDir/assets/multiqc_config.yaml", checkIfExists: true) +ch_multiqc_config = file("$projectDir/assets/multiqc_config.yml", checkIfExists: true) ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config) : Channel.empty() /* From 8cae5eec08558c8a4a20807f9a52ff1e46cf60f6 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 24 Mar 2022 12:28:02 +0100 Subject: [PATCH 39/88] Update: nf-core template 2.3.1 --- .editorconfig | 5 +- .github/CONTRIBUTING.md | 15 ++- .github/ISSUE_TEMPLATE/bug_report.yml | 6 -- .github/PULL_REQUEST_TEMPLATE.md | 7 +- .github/workflows/awsfulltest.yml | 1 - .github/workflows/awstest.yml | 6 +- .github/workflows/branch.yml | 4 +- .github/workflows/ci.yml | 21 ++-- .github/workflows/linting.yml | 85 +++------------ .github/workflows/linting_comment.yml | 2 +- .gitpod.yml | 22 ++-- .nf-core.yml | 6 +- .prettierrc.yml | 1 + CHANGELOG.md | 2 +- CITATIONS.md | 44 ++++---- README.md | 14 +-- assets/email_template.html | 142 ++++++++++++++++++-------- assets/multiqc_config.yaml | 11 -- assets/multiqc_config.yml | 11 ++ conf/base.config | 4 +- conf/modules.config | 4 +- conf/test.config | 6 +- conf/test_full.config | 6 +- docs/README.md | 8 +- docs/output.md | 81 ++++++--------- docs/usage.md | 79 ++++++-------- lib/NfcoreTemplate.groovy | 2 +- lib/Utils.groovy | 4 +- lib/WorkflowMhcquant.groovy | 25 ++--- main.nf | 24 ++--- nextflow.config | 7 +- nextflow_schema.json | 16 ++- subworkflows/local/input_check.nf | 10 +- workflows/mhcquant.nf | 20 ++-- 34 files changed, 337 insertions(+), 364 deletions(-) create mode 100644 .prettierrc.yml delete mode 100644 assets/multiqc_config.yaml create mode 100644 assets/multiqc_config.yml diff --git a/.editorconfig b/.editorconfig index 95549501..b6b31907 100644 --- a/.editorconfig +++ b/.editorconfig @@ -8,12 +8,9 @@ trim_trailing_whitespace = true indent_size = 4 indent_style = space -[*.{yml,yaml}] +[*.{md,yml,yaml,html,css,scss,js}] indent_size = 2 -[*.json] -insert_final_newline = unset - # These files are edited and tested upstream in nf-core/modules [/modules/nf-core/**] charset = unset diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 1312f3db..e93e473a 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -15,8 +15,7 @@ Contributions to the code are even more welcome ;) If you'd like to write some code for nf-core/mhcquant, the standard workflow is as follows: -1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work - * If there isn't one already, please create one so that others know you're working on this +1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work. If there isn't one already, please create one so that others know you're working on this 2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [nf-core/mhcquant repository](https://github.com/nf-core/mhcquant) to your GitHub account 3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) 4. Use `nf-core schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). @@ -49,9 +48,9 @@ These tests are run both with the latest available version of `Nextflow` and als :warning: Only in the unlikely and regretful event of a release happening with a bug. -* On your own fork, make a new branch `patch` based on `upstream/master`. -* Fix the bug, and bump version (X.Y.Z+1). -* A PR should be made on `master` from patch to directly this particular bug. +- On your own fork, make a new branch `patch` based on `upstream/master`. +- Fix the bug, and bump version (X.Y.Z+1). +- A PR should be made on `master` from patch to directly this particular bug. ## Getting help @@ -73,7 +72,7 @@ If you wish to contribute a new step, please use the following coding standards: 6. Add sanity checks and validation for all relevant parameters. 7. Perform local tests to validate that the new code works as expected. 8. If applicable, add a new test command in `.github/workflow/ci.yml`. -9. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. +9. Update MultiQC config `assets/multiqc_config.yml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. 10. Add a description of the output files and if relevant any appropriate images from the MultiQC report to `docs/output.md`. ### Default values @@ -92,8 +91,8 @@ The process resources can be passed on to the tool dynamically within the proces Please use the following naming schemes, to make it easy to understand what is going where. -* initial process channel: `ch_output_from_` -* intermediate and terminal channels: `ch__for_` +- initial process channel: `ch_output_from_` +- intermediate and terminal channels: `ch__for_` ### Nextflow version bumping diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 11baf3ec..d39e7a00 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -2,15 +2,12 @@ name: Bug report description: Report something that is broken or incorrect labels: bug body: - - type: markdown attributes: value: | Before you post this issue, please check the documentation: - - [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) - [nf-core/mhcquant pipeline documentation](https://nf-co.re/mhcquant/usage) - - type: textarea id: description attributes: @@ -27,9 +24,7 @@ body: render: console placeholder: | $ nextflow run ... - Some output where something broke - - type: textarea id: files attributes: @@ -37,7 +32,6 @@ body: description: | Please drag and drop the relevant files here. Create a `.zip` archive if the extension is not allowed. Your verbose log file `.nextflow.log` is often useful _(this is a hidden file in the directory where you launched the pipeline)_ as well as custom Nextflow configuration files. - - type: textarea id: system attributes: diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index eeb1e55f..36068f81 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -16,11 +16,10 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker` --outdir `). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. -- [ ] `README.md` is updated (including new tool citations and authors/contributors). diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 238e064c..e25f6358 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -30,4 +30,3 @@ jobs: nextflow_config: | process.errorStrategy = 'retry' process.maxRetries = 3 - pre_run_script: 'export NXF_VER=21.10.3' diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index eb3eb10f..8513cec7 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -10,9 +10,9 @@ jobs: if: github.repository == 'nf-core/mhcquant' runs-on: ubuntu-latest steps: + # Launch workflow using Tower CLI tool action - name: Launch workflow via tower uses: nf-core/tower-action@v2 - with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} @@ -25,4 +25,6 @@ jobs: "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-test-${{ github.sha }}" } profiles: test,aws_tower - pre_run_script: 'export NXF_VER=21.10.3' + nextflow_config: | + process.errorStrategy = 'retry' + process.maxRetries = 3 diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 6f399bfa..b9dd4db1 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,7 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] + "{ [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]]" # If the above check failed, post a comment on the PR explaining the failure @@ -43,4 +43,4 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false - +# diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index a4d0da4c..773453ea 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -16,18 +16,18 @@ jobs: test: name: Run pipeline with test data # Only run on push if this is the nf-core dev branch (merged PRs) - if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} + if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }}" runs-on: ubuntu-latest strategy: matrix: # Nextflow versions include: # Test pipeline minimum Nextflow version - - NXF_VER: '21.10.3' - NXF_EDGE: '' + - NXF_VER: "21.10.3" + NXF_EDGE: "" # Test latest edge release of Nextflow - - NXF_VER: '' - NXF_EDGE: '1' + - NXF_VER: "" + NXF_EDGE: "1" steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -49,18 +49,18 @@ jobs: test_additional_params: name: Run pipeline with additional params # Only run on push if this is the nf-core dev branch (merged PRs) - if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} + if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }}" runs-on: ubuntu-latest strategy: matrix: # Nextflow versions include: # Test pipeline minimum Nextflow version - - NXF_VER: '21.10.3' - NXF_EDGE: '' + - NXF_VER: "21.10.3" + NXF_EDGE: "" # Test latest edge release of Nextflow - - NXF_VER: '' - NXF_EDGE: '1' + - NXF_VER: "" + NXF_EDGE: "1" steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -78,3 +78,4 @@ jobs: - name: Run pipeline with additional params run: | nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT +# diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fda934c0..e9cf5de3 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -1,6 +1,7 @@ name: nf-core linting # This workflow is triggered on pushes and PRs to the repository. -# It runs the `nf-core lint` and markdown lint tests to ensure that the code meets the nf-core guidelines +# It runs the `nf-core lint` and markdown lint tests to ensure +# that the code meets the nf-core guidelines. on: push: pull_request: @@ -8,42 +9,6 @@ on: types: [published] jobs: - Markdown: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: actions/setup-node@v2 - - name: Install markdownlint - run: npm install -g markdownlint-cli - - name: Run Markdownlint - run: markdownlint . - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 - with: - message: | - ## Markdown linting is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install `markdownlint-cli` - * On Mac: `brew install markdownlint-cli` - * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) - * Fix the markdown errors - * Automatically: `markdownlint . --fix` - * Manually resolve anything left from `markdownlint .` - - Once you push these changes the test should pass, and you can hide this comment :+1: - - We highly recommend setting up markdownlint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! - - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false - EditorConfig: runs-on: ubuntu-latest steps: @@ -55,49 +20,24 @@ jobs: run: npm install -g editorconfig-checker - name: Run ECLint check - run: editorconfig-checker -exclude README.md $(git ls-files | grep -v test) + run: editorconfig-checker -exclude README.md $(find .* -type f | grep -v '.git\|.py\|.md\|json\|yml\|yaml\|html\|css\|work\|.nextflow\|build\|nf_core.egg-info\|log.txt\|Makefile') - YAML: + Prettier: runs-on: ubuntu-latest steps: - - name: Checkout - uses: actions/checkout@master - - name: 'Yamllint' - uses: karancode/yamllint-github-action@master - with: - yamllint_file_or_dir: '.' - yamllint_config_filepath: '.yamllint.yml' - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 - with: - message: | - ## YAML linting is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install `yamllint` - * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) - instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) - * Fix the markdown errors - * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml") -c ./.yamllint.yml` - * Fix any reported errors in your YAML files + - uses: actions/checkout@v2 - Once you push these changes the test should pass, and you can hide this comment :+1: + - uses: actions/setup-node@v2 - We highly recommend setting up yaml-lint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + - name: Install Prettier + run: npm install -g prettier - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false + - name: Run Prettier --check + run: prettier --check ${GITHUB_WORKSPACE} nf-core: runs-on: ubuntu-latest steps: - - name: Check out pipeline code uses: actions/checkout@v2 @@ -110,8 +50,8 @@ jobs: - uses: actions/setup-python@v1 with: - python-version: '3.6' - architecture: 'x64' + python-version: "3.6" + architecture: "x64" - name: Install dependencies run: | @@ -139,3 +79,4 @@ jobs: lint_results.md PR_number.txt +# diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 44d72994..b4dc6649 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -27,4 +27,4 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md - +# diff --git a/.gitpod.yml b/.gitpod.yml index 6ea5d5f2..3bef5480 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -1,14 +1,14 @@ image: nfcore/gitpod:latest vscode: - extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files - # - cssho.vscode-svgviewer # SVG viewer - - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - # - nextflow.nextflow # Nextflow syntax highlighting - - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code + extensions: # based on nf-core.nf-core-extensionpack + - codezombiech.gitignore # Language support for .gitignore files + # - cssho.vscode-svgviewer # SVG viewer + - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + # - nextflow.nextflow # Nextflow syntax highlighting + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code \ No newline at end of file diff --git a/.nf-core.yml b/.nf-core.yml index 7e48bfc2..b1a7f0e9 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,5 +1 @@ -files_exist: - - .github/markdownlint.yml - - bin/markdown_to_html.py -actions_awsfulltest: False -repository_type: pipeline +repository_type: pipeline \ No newline at end of file diff --git a/.prettierrc.yml b/.prettierrc.yml new file mode 100644 index 00000000..62ac3342 --- /dev/null +++ b/.prettierrc.yml @@ -0,0 +1 @@ +printWidth: 120 \ No newline at end of file diff --git a/CHANGELOG.md b/CHANGELOG.md index 6e30c20e..249e873e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,7 +4,7 @@ ### `Added` -- nf-core template update (version 2.3) +- nf-core template update (version 2.3.1) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data diff --git a/CITATIONS.md b/CITATIONS.md index fdf7a5dc..7e473e1f 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -7,36 +7,40 @@ ## [Nextflow](https://pubmed.ncbi.nlm.nih.gov/28398311/) > Di Tommaso P, Chatzou M, Floden EW, Barja PP, Palumbo E, Notredame C. Nextflow enables reproducible computational workflows. Nat Biotechnol. 2017 Apr 11;35(4):316-319. doi: 10.1038/nbt.3820. PubMed PMID: 28398311. - ## Pipeline tools -* [FRED2](https://pubmed.ncbi.nlm.nih.gov/27153717/) - > Schubert B, WalzerM, Brachvogel HP, Szolek A, Mohr C, Kohlbacher O, FRED 2: an immunoinformatics framework for Python, Bioinformatics, Volume 32, Issue 13, 1 July 2016, Pages 2044–2046. doi: 10.1093/bioinformatics/btw113. PubMed PMID: 27153717; PubMed Central PMCID; PMC4920123. +- [FRED2](https://pubmed.ncbi.nlm.nih.gov/27153717/) + > Schubert B, WalzerM, Brachvogel HP, Szolek A, Mohr C, Kohlbacher O, FRED 2: an immunoinformatics framework for Python, Bioinformatics, Volume 32, Issue 13, 1 July 2016, Pages 2044–2046. doi: 10.109 bioinformatics/btw113. PubMed PMID: 27153717; PubMed Central PMCID; PMC4920123. + +- [MHCflurry](https://pubmed.ncbi.nlm.nih.gov/27153717/) + > O'Donnell TJ, Rubinsteyn A, Bonsack M, Riemer AB, Laserson U, Hammerbacher J. MHCflurry: Open-Source Class I MHC Binding Affinity Prediction. Cell Syst. 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. PMID: 29960884. -* [MHCflurry](https://pubmed.ncbi.nlm.nih.gov/27153717/) - > O'Donnell TJ, Rubinsteyn A, Bonsack M, Riemer AB, Laserson U, Hammerbacher J. MHCflurry: Open-Source Class I MHC Binding Affinity Prediction. Cell Syst. 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. PMID: 29960884. +- [MHCnugget](https://pubmed.ncbi.nlm.nih.gov/27153717/) + > Shao XM, Bhattacharya R, Huang J, Sivakumar IKA, Tokheim C, Zheng L, Hirsch D, Kaminow B, Omdahl A, Bonsack M, Riemer AB, Velculescu VE, Anagnostou V, Pagel KA, Karchin R. High-Throughput Prediction of MHC Class I and II Neoantigens with MHCnuggets. Cancer Immunol Res. 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. PMID: 31871119; PMCID: PMC7056596. -* [MHCnugget](https://pubmed.ncbi.nlm.nih.gov/27153717/) - > Shao XM, Bhattacharya R, Huang J, Sivakumar IKA, Tokheim C, Zheng L, Hirsch D, Kaminow B, Omdahl A, Bonsack M, Riemer AB, Velculescu VE, Anagnostou V, Pagel KA, Karchin R. High-Throughput Prediction of MHC Class I and II Neoantigens with MHCnuggets. Cancer Immunol Res. 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. PMID: 31871119; PMCID: PMC7056596. +- [OpenMS](https://pubmed.ncbi.nlm.nih.gov/27575624/) + > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walze M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 -* [OpenMS](https://pubmed.ncbi.nlm.nih.gov/27575624/) - > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13, 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 +- [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) -* [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) - > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. +- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) + > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. ## Software packaging/containerisation tools -* [Anaconda](https://anaconda.com) - > Anaconda Software Distribution. Computer software. Vers. 2-2.4.0. Anaconda, Nov. 2016. Web. +- [Anaconda](https://anaconda.com) + + > Anaconda Software Distribution. Computer software. Vers. 2-2.4.0. Anaconda, Nov. 2016. Web. + +- [Bioconda](https://pubmed.ncbi.nlm.nih.gov/29967506/) + + > Grüning B, Dale R, Sjödin A, Chapman BA, Rowe J, Tomkins-Tinch CH, Valieris R, Köster J; Bioconda Team. Bioconda: sustainable and comprehensive software distribution for the life sciences. Nat Methods. 2018 Jul;15(7):475-476. doi: 10.1038/s41592-018-0046-7. PubMed PMID: 29967506. -* [Bioconda](https://pubmed.ncbi.nlm.nih.gov/29967506/) - > Grüning B, Dale R, Sjödin A, Chapman BA, Rowe J, Tomkins-Tinch CH, Valieris R, Köster J; Bioconda Team. Bioconda: sustainable and comprehensive software distribution for the life sciences. Nat Methods. 2018 Jul;15(7):475-476. doi: 10.1038/s41592-018-0046-7. PubMed PMID: 29967506. +- [BioContainers](https://pubmed.ncbi.nlm.nih.gov/28379341/) -* [BioContainers](https://pubmed.ncbi.nlm.nih.gov/28379341/) - > da Veiga Leprevost F, Grüning B, Aflitos SA, Röst HL, Uszkoreit J, Barsnes H, Vaudel M, Moreno P, Gatto L, Weber J, Bai M, Jimenez RC, Sachsenberg T, Pfeuffer J, Alvarez RV, Griss J, Nesvizhskii AI, Perez-Riverol Y. BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics. 2017 Aug 15;33(16):2580-2582. doi: 10.1093/bioinformatics/btx192. PubMed PMID: 28379341; PubMed Central PMCID: PMC5870671. + > da Veiga Leprevost F, Grüning B, Aflitos SA, Röst HL, Uszkoreit J, Barsnes H, Vaudel M, Moreno P, Gatto L, Weber J, Bai M, Jimenez RC, Sachsenberg T, Pfeuffer J, Alvarez RV, Griss J, Nesvizhskii AI, Perez-Riverol Y. BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics. 2017 Aug 15;33(16):2580-2582. doi: 10.1093/bioinformatics/btx192. PubMed PMID: 28379341; PubMed Central PMCID: PMC5870671. -* [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) +- [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) -* [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) - > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. +- [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) + > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. \ No newline at end of file diff --git a/README.md b/README.md index b71cfe63..eb05c2bf 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) +# ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_dark.png#gh-dark-mode-only) [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22) @@ -37,7 +37,7 @@ On release, automated continuous integration tests run the pipeline on a full-si 1. Install [`Nextflow`](https://www.nextflow.io/docs/latest/getstarted.html#installation) (`>=21.10.3`) -2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ +2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) (you can follow [this tutorial](https://singularity-tutorial.github.io/01-installation/)), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(you can use [`Conda`](https://conda.io/miniconda.html) both to install Nextflow itself and also to manage software within pipelines. Please only use it within pipelines as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_. 3. Download the pipeline and test it on a minimal dataset with a single command: @@ -47,10 +47,10 @@ On release, automated continuous integration tests run the pipeline on a full-si Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. - > * The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. - > * Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. - > * If you are using `singularity` and are persistently observing issues downloading Singularity images directly due to timeout or network issues, then you can use the `--singularity_pull_docker_container` parameter to pull and convert the Docker image instead. Alternatively, you can use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. - > * If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. + > - The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. + > - Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. + > - If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. + > - If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. 4. Start running your own analysis! @@ -69,7 +69,7 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage ## Credits -nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/).The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. +nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) diff --git a/assets/email_template.html b/assets/email_template.html index 55411550..27035c21 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -1,53 +1,111 @@ - - - - + + + + - - nf-core/mhcquant Pipeline Report - - -
    + + + nf-core/mhcquant Pipeline Report + + +
    + - +

    nf-core/mhcquant v${version}

    +

    Run Name: $runName

    -

    nf-core/mhcquant v${version}

    -

    Run Name: $runName

    - -<% if (!success){ - out << """ -
    -

    nf-core/mhcquant execution completed unsuccessfully!

    + <% if (!success){ out << """ +
    +

    nf-core/mhcquant execution completed unsuccessfully!

    The exit status of the task that caused the workflow execution to fail was: $exitStatus.

    The full error message was:

    - 
    ${errorReport}
    -
    - """ -} else { - out << """ -
    + 
    ${errorReport}
    +
    + """ } else { out << """ +
    nf-core/mhcquant execution completed successfully! -
    - """ -} -%> +
    + """ } %> -

    The workflow was completed at $dateComplete (duration: $duration)

    -

    The command used to launch the workflow was as follows:

    -
    $commandLine
    +

    The workflow was completed at $dateComplete (duration: $duration)

    +

    The command used to launch the workflow was as follows:

    + 
    +$commandLine
    -

    Pipeline Configuration:

    - - - <% out << summary.collect{ k,v -> "" }.join("\n") %> - -
    $k
    $v
    +

    Pipeline Configuration:

    + + + <% out << summary.collect{ k,v -> " + + + + + " }.join("\n") %> + +
    + $k + + 
    $v
    +
    -

    nf-core/mhcquant

    -

    https://github.com/nf-core/mhcquant

    - -
    - - +

    nf-core/mhcquant

    +

    https://github.com/nf-core/mhcquant

    +
    + diff --git a/assets/multiqc_config.yaml b/assets/multiqc_config.yaml deleted file mode 100644 index 76398921..00000000 --- a/assets/multiqc_config.yaml +++ /dev/null @@ -1,11 +0,0 @@ -report_comment: > - This report has been generated by the nf-core/mhcquant - analysis pipeline. For information about how to interpret these results, please see the - documentation. -report_section_order: - software_versions: - order: -1000 - nf-core-mhcquant-summary: - order: -1001 - -export_plots: true diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml new file mode 100644 index 00000000..8ed9c915 --- /dev/null +++ b/assets/multiqc_config.yml @@ -0,0 +1,11 @@ +report_comment: > + This report has been generated by the nf-core/mhcquant + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + software_versions: + order: -1000 + "nf-core-mhcquant-summary": + order: -1001 + +export_plots: true \ No newline at end of file diff --git a/conf/base.config b/conf/base.config index 6ef3aa50..aa233a65 100644 --- a/conf/base.config +++ b/conf/base.config @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ nf-core/mhcquant Nextflow base config file -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ A 'blank slate' config file, appropriate for general use on most high performance compute environments. Assumes that all software is installed and available on the PATH. Runs in `local` mode - all jobs will be run on the logged in environment. diff --git a/conf/modules.config b/conf/modules.config index f8af33f7..23b0e3ee 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Config file for defining DSL2 per module options and publishing paths -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Available keys to override module options: ext.args = Additional arguments appended to command in module. ext.args2 = Second set of arguments appended to command in module (multi-tool modules). diff --git a/conf/test.config b/conf/test.config index 34296e61..d7050a13 100644 --- a/conf/test.config +++ b/conf/test.config @@ -1,11 +1,11 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nextflow config file for running minimal tests -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/mhcquant -profile test, + nextflow run nf-core/mhcquant -profile test, --outdir ---------------------------------------------------------------------------------------- */ diff --git a/conf/test_full.config b/conf/test_full.config index c12dfe1b..f7bdda4e 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -1,11 +1,11 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nextflow config file for running full-size tests -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines input files and everything required to run a full size pipeline test. Use as follows: - nextflow run nf-core/mhcquant -profile test_full, + nextflow run nf-core/mhcquant -profile test_full, --outdir ---------------------------------------------------------------------------------------- */ diff --git a/docs/README.md b/docs/README.md index 03f97690..88009482 100644 --- a/docs/README.md +++ b/docs/README.md @@ -2,9 +2,9 @@ The nf-core/mhcquant documentation is split into the following pages: -* [Usage](usage.md) - * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. -* [Output](output.md) - * An overview of the different results produced by the pipeline and how to interpret them. +- [Usage](usage.md) + - An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. +- [Output](output.md) + - An overview of the different results produced by the pipeline and how to interpret them. You can find a lot more documentation about installing, configuring and running nf-core pipelines on the website: [https://nf-co.re](https://nf-co.re) diff --git a/docs/output.md b/docs/output.md index 780c3982..340eca58 100644 --- a/docs/output.md +++ b/docs/output.md @@ -6,21 +6,6 @@ This document describes the output produced by the pipeline. Most of the plots a The directories listed below will be created in the results directory after the pipeline has finished. All paths are relative to the top-level results directory. -## Pipeline overview - -The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: - -* [General](#general) - * [Quantification](#quantification) - * [Intermediate results](#intermediate-results) -* [VCF](#vcf) -* [Class prediction](#class-prediction) - * [Class (1|2) bindings](#class-12-bindings) -* [Rotation time prediction](#rotation-time-prediction) -* [Workflow reporting and documentation](#workflow-reporting-and-documentation) - * [MultiQC](#multiqc) - * [Pipeline information](#pipeline-information) - ## General ### Quantification @@ -28,7 +13,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d
    Output files -* `*.tsv` : If `--skip_quantification` is not specified. +- `*.tsv` : If `--skip_quantification` is not specified.
    @@ -75,14 +60,14 @@ PEPTIDE contains information about peptide hits that were identified and corresp
    Output files -* `Intermediate_Results/` - * `*merged_psm_perc_filtered.mzTab` : If `--refine_fdr_on_predicted_subset` is specified, consists of the hits (filtered by q-value) - * `*.mztab` : mztab file generated by the OpenMS MzTabExporter command, the community standard format for sharing mass spectrometry search results - * `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command - * `*fdr_filtered.idXML`: If `--skip_quantification` is not specified, then this file is generated by the OpenMS IDFilter command - * `*all_ids_merged_psm_perc*.idXML`: idXML files are generated when `--refine_fdr_on_predicted_subset` is specified - * `*peptide_filtered.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file consists of the PSMs prediction outcome - * `*perc_subset.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file is the outcome of the second percolator run, generated by the OpenMS PercolatorAdapter +- `Intermediate_Results/` + - `*merged_psm_perc_filtered.mzTab` : If `--refine_fdr_on_predicted_subset` is specified, consists of the hits (filtered by q-value) + - `*.mztab` : mztab file generated by the OpenMS MzTabExporter command, the community standard format for sharing mass spectrometry search results + - `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command + - `*fdr_filtered.idXML`: If `--skip_quantification` is not specified, then this file is generated by the OpenMS IDFilter command + - `*all_ids_merged_psm_perc*.idXML`: idXML files are generated when `--refine_fdr_on_predicted_subset` is specified + - `*peptide_filtered.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file consists of the PSMs prediction outcome + - `*perc_subset.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file is the outcome of the second percolator run, generated by the OpenMS PercolatorAdapter
    @@ -104,7 +89,7 @@ Most important to know that in this format we annotated the q-value of each pept
    Output files -* `*_vcf.fasta`: If `--include_proteins_from_vcf` is specified, then this fasta is created for the respective sample +- `*_vcf.fasta`: If `--include_proteins_from_vcf` is specified, then this fasta is created for the respective sample
    The fasta database including mutated proteins used for the database search @@ -118,11 +103,11 @@ These CSV files list all of the theoretically possible neoepitope sequences from
    Output files -* `class_1_bindings/` - * `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified +- `class_1_bindings/` + - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified -* `class_2_bindings/` - * `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified +- `class_2_bindings/` + - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified
    @@ -138,11 +123,11 @@ peptide sequence geneID
    Output files -* `class_1_bindings/` - * `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified +- `class_1_bindings/` + - `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified -* `class_2_bindings/` - * `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified +- `class_2_bindings/` + - `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified
    @@ -160,11 +145,11 @@ Sequence Antigen ID Variants
    Output files -* `class_1_bindings/` - * `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated +- `class_1_bindings/` + - `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated -* `class_2_bindings/` - * `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated +- `class_2_bindings/` + - `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated
    @@ -180,9 +165,9 @@ peptide allele prediction prediction_low prediction_high prediction_pe
    Output files -* `RT_prediction` - * `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided - * `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided +- `RT_prediction` + - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided + - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided
    @@ -191,10 +176,10 @@ peptide allele prediction prediction_low prediction_high prediction_pe
    Output files -* `multiqc/` - * `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. - * `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. - * `multiqc_plots/`: directory containing static images from the report in various formats. +- `multiqc/` + - `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. + - `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. + - `multiqc_plots/`: directory containing static images from the report in various formats.
    @@ -207,10 +192,10 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ
    Output files -* `pipeline_info/` - * Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. - * Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. +- `pipeline_info/` + - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. + - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. + - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`.
    diff --git a/docs/usage.md b/docs/usage.md index 11cf718a..6678d8d5 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -1,24 +1,5 @@ # nf-core/mhcquant: Usage -## Table of contents - -- [Table of contents](#table-of-contents) -- [Samplesheet input](#samplesheet-input) - - [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) - - [Full samplesheet](#full-samplesheet) -- [Running the pipeline](#running-the-pipeline) - - [Updating the pipeline](#updating-the-pipeline) - - [Reproducibility](#reproducibility) -- [Core Nextflow arguments](#core-nextflow-arguments) - - [`-profile`](#-profile) - - [`-resume`](#-resume) -- [Custom configuration](#custom-configuration) - - [Resource requests](#resource-requests) - - [Updating containers](#updating-containers) - - [nf-core/configs](#nf-core-configs) -- [Running in the background](#running-in-the-background) -- [Nextflow memory requirements](#nextflow-memory-requirements) - ## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) > _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ @@ -37,10 +18,10 @@ The `sample` identifiers have to be the same when you have multiple runs. The `C Below is an example for the same sample sequenced across 3 lanes: ```console -ID\tSample\tCondition\tReplicateFileName -1\tWT\tA\t/path/to/MS/files/WT_A1.raw -2\tWT\tA\t/path/to/MS/files/WT_A2.raw -3\tWT\tA\t/path/to/MS/files/WT_A3.raw +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw ``` @@ -51,19 +32,19 @@ The pipeline will auto-detect whether a sample is either a mzML or raw files usi A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. ```console -ID\tSample\tCondition\tReplicateFileName -1\tWT\tA\t/path/to/MS/files/WT_A1.raw -2\tWT\tA\t/path/to/MS/files/WT_A2.raw -3\tWT\tA\t/path/to/MS/files/WT_A3.raw -4\tWT\tB\t/path/to/MS/files/WT_B1.raw -5\tWT\tB\t/path/to/MS/files/WT_B2.raw -6\tWT\tB\t/path/to/MS/files/WT_B3.raw -7\tKO\tA\t/path/to/MS/files/KO_A1.raw -8\tKO\tA\t/path/to/MS/files/KO_A2.raw -9\tKO\tA\t/path/to/MS/files/KO_A3.raw -10\tKO\tB\t/path/to/MS/files/KO_B1.raw -11\tKO\tB\t/path/to/MS/files/KO_B2.raw -12\tKO\tB\t/path/to/MS/files/KO_B3.raw +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw +4 WT B /path/to/MS/files/WT_B1.raw +5 WT B /path/to/MS/files/WT_B2.raw +6 WT B /path/to/MS/files/WT_B3.raw +7 KO A /path/to/MS/files/KO_A1.raw +8 KO A /path/to/MS/files/KO_A2.raw +9 KO A /path/to/MS/files/KO_A3.raw +10 KO B /path/to/MS/files/KO_B1.raw +11 KO B /path/to/MS/files/KO_B2.raw +12 KO B /path/to/MS/files/KO_B3.raw ``` @@ -81,7 +62,7 @@ An [example samplesheet](../assets/samplesheet.tsv) has been provided with the p The typical command for running the pipeline is as follows: ```console -nextflow run nf-core/mhcquant --input 'samples.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --vcf_sheet 'variants.tsv' --include_proteins_from_vcf --predict_class_1 -profile docker +nextflow run nf-core/mhcquant --input 'samples.tsv' --outdir --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --vcf_sheet 'variants.tsv' --include_proteins_from_vcf --predict_class_1 -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. @@ -90,7 +71,7 @@ Note that the pipeline will create the following files in your working directory ```console work # Directory containing the nextflow working files -results # Finished results (configurable, see below) + # Finished results in specified location (defined with --outdir) .nextflow_log # Log file from Nextflow # Other nextflow hidden files, eg. history of pipeline runs and old logs. ``` @@ -148,7 +129,7 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof ### `-resume` -Specify this when restarting a pipeline. Nextflow will used cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. +Specify this when restarting a pipeline. Nextflow will use cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. For input to be considered the same, not only the names must be identical but the files' contents as well. For more info about this parameter, see [this blog post](https://www.nextflow.io/blog/2019/demystifying-nextflow-resume.html). You can also supply a run name to resume a specific run: `-resume [run-name]`. Use the `nextflow log` command to show previous run names. @@ -163,11 +144,11 @@ Whilst the default requirements set within the pipeline will hopefully work for For example, if the nf-core/rnaseq pipeline is failing after multiple re-submissions of the `STAR_ALIGN` process due to an exit code of `137` this would indicate that there is an out of memory issue: ```console -[62/149eb0] NOTE: Process `RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) -- Execution is retried (1) -Error executing process > 'RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)' +[62/149eb0] NOTE: Process `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) -- Execution is retried (1) +Error executing process > 'NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)' Caused by: - Process `RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) + Process `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) Command executed: STAR \ @@ -191,17 +172,25 @@ Work dir: Tip: you can replicate the issue by changing to the process work dir and entering the command `bash .command.run` ``` -To bypass this error you would need to find exactly which resources are set by the `STAR_ALIGN` process. The quickest way is to search for `process STAR_ALIGN` in the [nf-core/rnaseq Github repo](https://github.com/nf-core/rnaseq/search?q=process+STAR_ALIGN). We have standardised the structure of Nextflow DSL2 pipelines such that all module files will be present in the `modules/` directory and so based on the search results the file we want is `modules/nf-core/software/star/align/main.nf`. If you click on the link to that file you will notice that there is a `label` directive at the top of the module that is set to [`label process_high`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L9). The [Nextflow `label`](https://www.nextflow.io/docs/latest/process.html#label) directive allows us to organise workflow processes in separate groups which can be referenced in a configuration file to select and configure subset of processes having similar computing requirements. The default values for the `process_high` label are set in the pipeline's [`base.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L33-L37) which in this case is defined as 72GB. Providing you haven't set any other standard nf-core parameters to **cap** the [maximum resources](https://nf-co.re/usage/configuration#max-resources) used by the pipeline then we can try and bypass the `STAR_ALIGN` process failure by creating a custom config file that sets at least 72GB of memory, in this case increased to 100GB. The custom config below can then be provided to the pipeline via the [`-c`](#-c) parameter as highlighted in previous sections. +To bypass this error you would need to find exactly which resources are set by the `STAR_ALIGN` process. The quickest way is to search for `process STAR_ALIGN` in the [nf-core/rnaseq Github repo](https://github.com/nf-core/rnaseq/search?q=process+STAR_ALIGN). +We have standardised the structure of Nextflow DSL2 pipelines such that all module files will be present in the `modules/` directory and so, based on the search results, the file we want is `modules/nf-core/software/star/align/main.nf`. +If you click on the link to that file you will notice that there is a `label` directive at the top of the module that is set to [`label process_high`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L9). +The [Nextflow `label`](https://www.nextflow.io/docs/latest/process.html#label) directive allows us to organise workflow processes in separate groups which can be referenced in a configuration file to select and configure subset of processes having similar computing requirements. +The default values for the `process_high` label are set in the pipeline's [`base.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L33-L37) which in this case is defined as 72GB. +Providing you haven't set any other standard nf-core parameters to **cap** the [maximum resources](https://nf-co.re/usage/configuration#max-resources) used by the pipeline then we can try and bypass the `STAR_ALIGN` process failure by creating a custom config file that sets at least 72GB of memory, in this case increased to 100GB. +The custom config below can then be provided to the pipeline via the [`-c`](#-c) parameter as highlighted in previous sections. ```nextflow process { - withName: STAR_ALIGN { + withName: 'NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN' { memory = 100.GB } } ``` -> **NB:** We specify just the process name i.e. `STAR_ALIGN` in the config file and not the full task name string that is printed to screen in the error message or on the terminal whilst the pipeline is running i.e. `RNASEQ:ALIGN_STAR:STAR_ALIGN`. You may get a warning suggesting that the process selector isn't recognised but you can ignore that if the process name has been specified correctly. This is something that needs to be fixed upstream in core Nextflow. +> **NB:** We specify the full process name i.e. `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN` in the config file because this takes priority over the short name (`STAR_ALIGN`) and allows existing configuration using the full process name to be correctly overridden. +> +> If you get a warning suggesting that the process selector isn't recognised check that the process name has been specified correctly. ### Updating containers diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index 2fc0a9b9..860281af 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -21,7 +21,7 @@ class NfcoreTemplate { // // Warn if a -profile or Nextflow config has not been provided to run the pipeline // - public static void checkConfigProvided(workflow, log) { + public static void checkConfigProvided(workflow, log) { if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + diff --git a/lib/Utils.groovy b/lib/Utils.groovy index 1b88aec0..28567bd7 100644 --- a/lib/Utils.groovy +++ b/lib/Utils.groovy @@ -29,12 +29,12 @@ class Utils { conda_check_failed |= !(channels.indexOf('bioconda') < channels.indexOf('defaults')) if (conda_check_failed) { - log.warn "=============================================================================\n" + + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " There is a problem with your Conda configuration!\n\n" + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + " Please refer to https://bioconda.github.io/user/install.html#set-up-channels\n" + " NB: The order of the channels matters!\n" + - "===================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } } } diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy index 10d5fc98..6b341d82 100644 --- a/lib/WorkflowMhcquant.groovy +++ b/lib/WorkflowMhcquant.groovy @@ -53,60 +53,61 @@ class WorkflowMhcquant { // Print a warning when the output directory is undefined // private static void outdirWarn(log) { - log.warn "======================================================================================================\n" + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Results into \'./results\'.\n" + " If you want to define a result directory, please use the --outdir option" + - "======================================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } // // Print a warning when the parameter skip_decoy_generation is used // private static void skipDecoyWarn(log) { - log.warn "================================================================================================\n" + + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement\n" + " Decoys have to be named with DECOY_ as prefix in your fasta database\n" + - "======================================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } // // Print a warning when the parameter skip_decoy_generation is used // private static void klammerConflictWarn(log) { - log.warn "================================================================================================\n" + + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Quantification FDR enabled\n" + - "======================================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } // // Print a warning when the parameter skip_decoy_generation is used // private static void enabledFDRWarn(log) { - log.warn "================================================================================================\n" + + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Klammer was specified, but description of correct features was still 0\n."+ " Please provide a description of correct features greater than 0.\n" + " Klammer has been turned off!\n" + - "======================================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } // // Print an error when the no allele_sheet is provided // private static void noAllelesError(log) { - log.error "======================================================================================================\n" + + log.error "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " --predict_class_1 or --predict_class_2 was used but no allele sheet has been provided. \n" + " Make sure you have used the '--allele_sheet' option and include an allele sheet.\n" + - "======================================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } // // Print an error when there is no vcf_sheet provided // private static void noVcfError(log) { - log.error "======================================================================================================\n" + + log.error "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " --include_proteins_from_vcf was used but no vcf sheet has been provided. \n" + " Make sure you have used the '--vcf_sheet' option and include an vcf sheet.\n" + - "======================================================================================================" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" } // diff --git a/main.nf b/main.nf index 1cff392d..228e81a3 100644 --- a/main.nf +++ b/main.nf @@ -1,8 +1,8 @@ #!/usr/bin/env nextflow /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ nf-core/mhcquant -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Github : https://github.com/nf-core/mhcquant Website: https://nf-co.re/mhcquant Slack : https://nfcore.slack.com/channels/mhcquant @@ -12,25 +12,25 @@ nextflow.enable.dsl = 2 /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ GENOME PARAMETER VALUES -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ params.fasta = WorkflowMain.getGenomeAttribute(params, 'fasta') /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ VALIDATE & PRINT PARAMETER SUMMARY -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ WorkflowMain.initialise(workflow, params, log) /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ NAMED WORKFLOW FOR PIPELINE -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ include { MHCQUANT } from './workflows/mhcquant' @@ -43,9 +43,9 @@ workflow NFCORE_MHCQUANT { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RUN ALL WORKFLOWS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -57,7 +57,7 @@ workflow { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ THE END -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ diff --git a/nextflow.config b/nextflow.config index aed85fb4..c7ad62a7 100644 --- a/nextflow.config +++ b/nextflow.config @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ nf-core/mhcquant Nextflow config file -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Default config options for all compute environments ---------------------------------------------------------------------------------------- */ @@ -12,7 +12,7 @@ params { // Workflow flags help = false input = "sample_sheet.tsv" - outdir = './results' + outdir = null fasta = "data/*.fasta" // References @@ -174,7 +174,6 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } -// Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. diff --git a/nextflow_schema.json b/nextflow_schema.json index 4ffb8977..188ccbfc 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -10,9 +10,7 @@ "type": "object", "fa_icon": "fas fa-terminal", "description": "Define where the pipeline should find input data and save output data.", - "required": [ - "input" - ], + "required": ["input", "outdir"], "properties": { "input": { "type": "string", @@ -26,7 +24,8 @@ }, "outdir": { "type": "string", - "description": "Path to the output directory where the results will be saved.", + "format": "directory-path", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", "default": "./results", "fa_icon": "fas fa-folder-open" }, @@ -460,6 +459,15 @@ "fa_icon": "fas fa-question-circle", "hidden": true }, + "publish_dir_mode": { + "type": "string", + "default": "copy", + "description": "Method used to save pipeline results to output directory.", + "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", + "fa_icon": "fas fa-copy", + "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], + "hidden": true + }, "email_on_fail": { "type": "string", "description": "Email address for completion summary, only when pipeline fails.", diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf index 05002623..710097bb 100644 --- a/subworkflows/local/input_check.nf +++ b/subworkflows/local/input_check.nf @@ -23,11 +23,11 @@ workflow INPUT_CHECK { // Function to get list of [ meta, filenames ] def get_samplesheet_paths(LinkedHashMap row) { def meta = [:] - meta.id = row.ID - meta.sample = row.Sample - meta.condition = row.Condition - meta.ext = row.FileExt - + meta.id = row.ID + meta.sample = row.Sample + meta.condition = row.Condition + meta.ext = row.FileExt + // add path(s) of the fastq file(s) to the meta map def array = [] if (!file(row.Filename).exists()) { exit 1, "ERROR: Please check input samplesheet -> MS file does not exist!\n${row.Filename}" diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index f41b5399..1a5636e1 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -1,7 +1,7 @@ /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ VALIDATE INPUTS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params) @@ -40,18 +40,18 @@ if (params.predict_class_1 || params.predict_class_2) { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CONFIG FILES -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ ch_multiqc_config = file("$projectDir/assets/multiqc_config.yaml", checkIfExists: true) ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config) : Channel.empty() /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CREATE CHANNELS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -322,9 +322,9 @@ workflow MHCQUANT { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ COMPLETION EMAIL AND SUMMARY -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow.onComplete { @@ -335,7 +335,7 @@ workflow.onComplete { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ THE END -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ From 558bb1338b24c4e7202c028068b9a0956aa073cb Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 24 Mar 2022 11:41:50 +0000 Subject: [PATCH 40/88] Template update for nf-core/tools version 2.3.2 --- .github/PULL_REQUEST_TEMPLATE.md | 1 - .github/workflows/awsfulltest.yml | 2 -- .github/workflows/awstest.yml | 2 -- .gitpod.yml | 2 +- CHANGELOG.md | 2 -- 5 files changed, 1 insertion(+), 8 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 5ad4a971..d8c70ebe 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,7 +10,6 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> - ## PR checklist diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 384911b0..6ded70fa 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -22,8 +22,6 @@ jobs: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} - pipeline: ${{ github.repository }} - revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 63ebabdc..29b1ee53 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -17,8 +17,6 @@ jobs: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} - pipeline: ${{ github.repository }} - revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { diff --git a/.gitpod.yml b/.gitpod.yml index c452ee93..85d95ecc 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -4,7 +4,7 @@ vscode: extensions: # based on nf-core.nf-core-extensionpack - codezombiech.gitignore # Language support for .gitignore files # - cssho.vscode-svgviewer # SVG viewer - - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code + - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar diff --git a/CHANGELOG.md b/CHANGELOG.md index febfa011..81c64094 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,8 +11,6 @@ Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re ### `Fixed` -- Clarified conda usage and added an installation tutorial for Singularity since the one on Syllabs' website uses an outdate version of GO Compiler - ### `Dependencies` ### `Deprecated` From a3f19e42d525ef3c54af9f514bb52f79fcf6bc1a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 10:54:43 +0100 Subject: [PATCH 41/88] Update: the check samples step and to template 2.3.2 --- .github/workflows/ci.yml | 4 +- .markdownlint.yml | 14 - bin/check_samplesheet.py | 343 +++++++++++++------- conf/base.config | 2 +- conf/modules.config | 502 +++++++++++++++--------------- docs/output.md | 42 +-- nextflow.config | 27 +- subworkflows/local/input_check.nf | 31 +- workflows/mhcquant.nf | 8 +- 9 files changed, 535 insertions(+), 438 deletions(-) delete mode 100644 .markdownlint.yml diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 773453ea..2d367a71 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -44,7 +44,7 @@ jobs: - name: Run pipeline with test data run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results test_additional_params: name: Run pipeline with additional params @@ -77,5 +77,5 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --outdir ./results # diff --git a/.markdownlint.yml b/.markdownlint.yml deleted file mode 100644 index 9e605fcf..00000000 --- a/.markdownlint.yml +++ /dev/null @@ -1,14 +0,0 @@ -# Markdownlint configuration file -default: true -line-length: false -ul-indent: - indent: 4 -no-duplicate-header: - siblings_only: true -no-inline-html: - allowed_elements: - - img - - p - - kbd - - details - - summary diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index d39d8ff3..53a8d349 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -2,139 +2,250 @@ # This script is based on the example at: https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv -import os -import sys -import errno -import argparse +"""Provide a command line tool to validate and transform tabular samplesheets.""" + +import os.path +#import sys +#import errno +#import argparse +import argparse +import csv +import logging +import sys +from collections import Counter +from pathlib import Path -def parse_args(args=None): - Description = "Reformat nf-core/mhcquant samplesheet file and check its contents." - Epilog = "Example usage: python check_samplesheet.py " +logger = logging.getLogger() - parser = argparse.ArgumentParser(description=Description, epilog=Epilog) - parser.add_argument("FILE_IN", help="Input samplesheet file.") - parser.add_argument("FILE_OUT", help="Output file.") - return parser.parse_args(args) +class RowChecker: + """ + Define a service that can validate and transform each given row. -def make_dir(path): - if len(path) > 0: - try: - os.makedirs(path) - except OSError as exception: - if exception.errno != errno.EEXIST: - raise exception + Attributes: + modified (list): A list of dicts, where each dict corresponds to a previously + validated and transformed row. The order of rows is maintained. + """ -def print_error(error, context="Line", context_str=""): - error_str = "ERROR: Please check samplesheet -> {}".format(error) - if context != "" and context_str != "": - error_str = "ERROR: Please check samplesheet -> {}\n{}: '{}'".format( - error, context.strip(), context_str.strip() + VALID_FORMATS = ( + ".raw", + ".mzML", + ) + + def __init__( + self, + id_col="ID", + sample_col="Sample", + condition_col="Condition", + filename_col="ReplicateFileName", + ext_col="Extension", + **kwargs, + ): + """ + Initialize the row checker with the expected column names. + + Args: + id_col (int) : An integer that acts as a unique identifier for the + unique samples. + sample_col (str): The name of the column that contains the sample name + (default "sample"). + condition_col (str): This column consists of additional information about + the sample, could be anything from a "wildtype/disease" description + to a particular treatment (default ""). + filename_col (str): The name of the column that contains the path to the + raw or mzMl files ). + + """ + super().__init__(**kwargs) + self._id_col = id_col + self._sample_col = sample_col + self._condition_col = condition_col + self._filename_col = filename_col + self._ext_col = ext_col + self._seen = set() + self.modified = [] + + def validate_and_transform(self, row): + """ + Perform all validations on the given row and insert the read pairing status. + + Args: + row (dict): A mapping from column headers (keys) to elements of that row + (values). + + """ + self._validate_id(row) + self._validate_sample(row) + self._validate_condition(row) + self._validate_filename(row) + self._seen.add((row[self._sample_col], row[self._filename_col])) + self.modified.append(row) + + def _validate_id(self, row): + """Assert that the sample name exists and convert spaces to underscores.""" + assert row[self._id_col].isdigit(), "Make sure that the sample ID is an numeric value" + + def _validate_sample(self, row): + """Assert that the sample name exists and convert spaces to underscores.""" + assert len(row[self._sample_col]) > 0, "Sample input is required." + # Sanitize samples slightly. + row[self._sample_col] = row[self._sample_col].replace(" ", "_") + + def _validate_condition(self, row): + """Assert that the condition is provided and convert spaces to underscores.""" + assert len(row[self._condition_col]) > 0, "Sample input is required." + # Sanitize samples slightly. + row[self._condition_col] = row[self._condition_col].replace(" ", "_") + + def _validate_filename(self, row): + """Assert that the data entry has the right format if it exists.""" + if len(row[self._filename_col]) > 0: + self._validate_ms_format(row[self._filename_col]) + row[self._ext_col] = os.path.splitext(row[self._filename_col])[1][1:].lower() + + def _validate_ms_format(self, filename): + """Assert that a given filename has one of the expected MS extensions.""" + assert any(filename.endswith(extension) for extension in self.VALID_FORMATS), ( + f"The file has an unrecognized extension: {filename}\n" + f"It should be one of: {', '.join(self.VALID_FORMATS)}" ) - print(error_str) - sys.exit(1) + def validate_unique_samples(self): + """ + Assert that the combination of sample name and filename is unique. -def check_samplesheet(file_in, file_out): + In addition to the validation, also rename the sample if more than one sample + file combination exists. + + """ + assert len(self._seen) == len(self.modified), "The pair of sample name and file must be unique." + if len({pair[0] for pair in self._seen}) < len(self._seen): + counts = Counter(pair[0] for pair in self._seen) + seen = Counter() + for row in self.modified: + sample = row[self._sample_col] + seen[sample] += 1 + if counts[sample] > 1: + row[self._sample_col] = f"{sample}" + + +def sniff_format(handle): """ - This function checks that the samplesheet follows the following structure: + Detect the tabular format. + + Args: + handle (text file): A handle to a `text file`_ object. The read position is + expected to be at the beginning (index 0). + + Returns: + csv.Dialect: The detected tabular format. + + .. _text file: + https://docs.python.org/3/glossary.html#term-text-file - ID\tSample\tCondition\tReplicateFileName - 1\tWT\tA\tWT_A.raw - 2\tWT\tB\tWT_B.raw - 3\tKO\tA\tKO_A.raw - 4\tKO\tB\tKO_B.raw """ + peek = handle.read(2048) + sniffer = csv.Sniffer() + if not sniffer.has_header(peek): + logger.critical(f"The given sample sheet does not appear to contain a header.") + sys.exit(1) + dialect = sniffer.sniff(peek) + handle.seek(0) + return dialect - sample_run_dict = {} - with open(file_in, "r") as fin: - ## Check header - MIN_COLS = 4 - HEADER = ["ID", "Sample", "Condition", "ReplicateFileName"] - header = [x.strip('"') for x in fin.readline().strip().split("\t")] - if header[: len(HEADER)] != HEADER: - print("ERROR: Please check samplesheet header -> {} != {}".format("\t".join(header), "\t".join(HEADER))) - sys.exit(1) +def check_samplesheet(file_in, file_out): + """ + Check that the tabular samplesheet has the structure expected by nf-core pipelines. + + Validate the general shape of the table, expected columns, and each row. Also add + an additional column which records whether one or two FASTQ reads were found. - ## Check sample entries - for line in fin: - lspl = [x.strip().strip('"') for x in line.strip().split("\t")] - ## Check valid number of columns per row - if len(lspl) < len(HEADER): - print_error( - "Invalid number of columns (minimum = {})!".format(len(HEADER)), - "Line", - line, - ) - num_cols = len([x for x in lspl if x]) - if num_cols < MIN_COLS: - print_error( - "Invalid number of populated columns (minimum = {})!".format(MIN_COLS), - "Line", - line, - ) - - ## Check sample name entries - ident, sample, condition, filename = lspl[: len(HEADER)] - # sample, condition, filename = lspl[1: len(HEADER)] - - ## Check replicate entry is integer - if not ident.isdigit(): - ident = int(ident) - - # identifier = sample + "_" + condition + "_" + ident - identifier = ident - - for strCon in [sample, condition]: - if strCon: - if strCon.find(" ") != -1: - print_error("Group entry contains spaces!", "Line", line) - else: - print_error("Group entry has not been specified!", "Line", line) - - ## Check MS file extension - if filename: - if filename.find(" ") != -1: - print_error("FastQ file contains spaces!", "Line", line) - - if not filename.endswith(".raw") and not filename.endswith(".mzML"): - print_error( - "FastQ file does not have extension '.raw' or '.mzML'!", - "Line", - line, - ) - elif filename.endswith(".raw"): - sample_info = [sample, condition, filename, "raw"] - elif filename.lower().endswith(".mzml"): - sample_info = [sample, condition, filename, "mzml"] - - ## Create sample mapping dictionary = {sample: [[ single_end, fastq_1, fastq_2, strandedness ]]} - if sample not in sample_run_dict: - sample_run_dict[identifier] = [sample_info] - else: - if sample_info in sample_run_dict[identifier]: - print_error("Samplesheet contains duplicate rows!", "Line", line) - else: - sample_run_dict[identifier].append(sample_info) - - ## Write validated samplesheet with appropriate columns - if len(sample_run_dict) > 0: - out_dir = os.path.dirname(file_out) - make_dir(out_dir) - with open(file_out, "w") as fout: - fout.write("\t".join(["ID", "Sample", "Condition", "Filename", "FileExt"]) + "\n") - - for sample in sorted(sample_run_dict.keys()): - for idx, val in enumerate(sample_run_dict[sample]): - fout.write("\t".join([sample] + val) + "\n") - -def main(args=None): - args = parse_args(args) - check_samplesheet(args.FILE_IN, args.FILE_OUT) + Args: + file_in (pathlib.Path): The given tabular samplesheet. The format can be either + CSV, TSV, or any other format automatically recognized by ``csv.Sniffer``. + file_out (pathlib.Path): Where the validated and transformed samplesheet should + be created; always in CSV format. + Example: + This function checks that the samplesheet follows the following structure, + see also the `viral recon samplesheet`_:: + + ID Sample Condition ReplicateFileName + 1 WT A WT_A.raw + 2 WT B WT_B.raw + 3 KO A KO_A.raw + 4 KO B KO_B.raw + + .. _viral recon samplesheet: + https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv + + """ + required_columns = {"ID", "Sample", "Condition", "ReplicateFileName"} + # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. + with file_in.open(newline="") as in_handle: + reader = csv.DictReader(in_handle, dialect=sniff_format(in_handle)) + # Validate the existence of the expected header columns. + if not required_columns.issubset(reader.fieldnames): + logger.critical(f"The sample sheet **must** contain the column headers: {', '.join(required_columns)}.") + sys.exit(1) + # Validate each row. + checker = RowChecker() + for i, row in enumerate(reader): + try: + checker.validate_and_transform(row) + except AssertionError as error: + logger.critical(f"{str(error)} On line {i + 2}.") + sys.exit(1) + checker.validate_unique_samples() + header = list(reader.fieldnames) + header.insert(4, "Extension") + # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. + with file_out.open(mode="w", newline="") as out_handle: + writer = csv.DictWriter(out_handle, header, delimiter=",") + writer.writeheader() + for row in checker.modified: + writer.writerow(row) + +def parse_args(argv=None): + """Define and immediately parse command line arguments.""" + parser = argparse.ArgumentParser( + description="Validate and transform a tabular samplesheet.", + epilog="Example: python check_samplesheet.py samplesheet.tsv samplesheet.valid.tsv", + ) + parser.add_argument( + "file_in", + metavar="FILE_IN", + type=Path, + help="Tabular input samplesheet in CSV or TSV format.", + ) + parser.add_argument( + "file_out", + metavar="FILE_OUT", + type=Path, + help="Transformed output samplesheet in CSV format.", + ) + parser.add_argument( + "-l", + "--log-level", + help="The desired log level (default WARNING).", + choices=("CRITICAL", "ERROR", "WARNING", "INFO", "DEBUG"), + default="WARNING", + ) + return parser.parse_args(argv) + + +def main(argv=None): + """Coordinate argument parsing and program execution.""" + args = parse_args(argv) + logging.basicConfig(level=args.log_level, format="[%(levelname)s] %(message)s") + if not args.file_in.is_file(): + logger.error(f"The given input file {args.file_in} was not found!") + sys.exit(2) + args.file_out.parent.mkdir(parents=True, exist_ok=True) + check_samplesheet(args.file_in, args.file_out) if __name__ == "__main__": sys.exit(main()) diff --git a/conf/base.config b/conf/base.config index aa233a65..2e9e9cfc 100644 --- a/conf/base.config +++ b/conf/base.config @@ -1,6 +1,6 @@ /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - nf-core/mhcquant Nextflow base config file + nf-core/mhcquant Nextflow base config file and publishing paths ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ A 'blank slate' config file, appropriate for general use on most high performance compute environments. Assumes that all software is installed and available on diff --git a/conf/modules.config b/conf/modules.config index 23b0e3ee..e30098af 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -13,180 +13,103 @@ process { publishDir = [ - path: { "${params.outdir}/${task.process.tokenize(':')[-1].tokenize('_')[0].toLowerCase()}" }, - mode: 'copy', - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - - withName: SAMPLESHEET_CHECK { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: 'copy', + path: { "${params.outdir}/${task.process.tokenize(':')[-1].tokenize('_')[0].toLowerCase()}" }, + mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - } + + withName: SAMPLESHEET_CHECK { + publishDir = [ + path: { "${params.outdir}/pipeline_info" }, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } withName: CUSTOM_DUMPSOFTWAREVERSIONS { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: 'copy', - pattern: '*_versions.yml' - ] - } + publishDir = [ + path: { "${params.outdir}/pipeline_info" }, + mode: params.publish_dir_mode, + pattern: '*_versions.yml' + ] + } } process { withName: GENERATE_PROTEINS_FROM_VCF { - ext.args = [ - "-t ${params.variant_annotation_style}", - "-r ${params.variant_reference}", - params.variant_indel_filter ? "-fINDEL" : "", - params.variant_frameshift_filter ? "-fFS" : "", - params.variant_snp_filter ? "-fSNP" : "" - ].join(' ').trim() - publishDir = [ - path: { "${params.outdir}" }, - mode: 'copy', - pattern: '*.fasta' - ] - } + ext.args = [ + "-t ${params.variant_annotation_style}", + "-r ${params.variant_reference}", + params.variant_indel_filter ? "-fINDEL" : "", + params.variant_frameshift_filter ? "-fFS" : "", + params.variant_snp_filter ? "-fSNP" : "" + ].join(' ').trim() + publishDir = [ + path: { "${params.outdir}" }, + mode: 'copy', + pattern: '*.fasta' + ] + } withName: OPENMS_MAPALIGNERIDENTIFICATION { - ext.args = [ - "-model:type linear", - "-algorithm:max_rt_shift ${params.max_rt_alignment_shift}" - ].join(' ').trim() - publishDir = [ enabled: false ] - } + ext.args = [ + "-model:type linear", + "-algorithm:max_rt_shift ${params.max_rt_alignment_shift}" + ].join(' ').trim() + publishDir = [ enabled: false ] + } withName: OPENMS_COMETADAPTER { - ext.args = [ - "-precursor_mass_tolerance ${params.precursor_mass_tolerance}", - "-fragment_mass_tolerance ${params.fragment_mass_tolerance}", - "-fragment_bin_offset ${params.fragment_bin_offset}", - "-num_hits ${params.num_hits}", - "-digest_mass_range ${params.digest_mass_range}", - "-max_variable_mods_in_peptide ${params.number_mods}", - "-missed_cleavages 0", - "-precursor_charge ${params.prec_charge}", - "-activation_method ${params.activation_method}", - "-variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") }", - "-enzyme '${params.enzyme}'", - "-spectrum_batch_size ${params.spectrum_batch_size}" - ].join(' ').trim() - publishDir = [ enabled: false ] - } + ext.args = [ + "-precursor_mass_tolerance ${params.precursor_mass_tolerance}", + "-fragment_mass_tolerance ${params.fragment_mass_tolerance}", + "-fragment_bin_offset ${params.fragment_bin_offset}", + "-num_hits ${params.num_hits}", + "-digest_mass_range ${params.digest_mass_range}", + "-max_variable_mods_in_peptide ${params.number_mods}", + "-missed_cleavages 0", + "-precursor_charge ${params.prec_charge}", + "-activation_method ${params.activation_method}", + "-variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") }", + "-enzyme '${params.enzyme}'", + "-spectrum_batch_size ${params.spectrum_batch_size}" + ].join(' ').trim() + publishDir = [ enabled: false ] + } withName: OPENMS_IDFILTER_FOR_ALIGNMENT { - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', - pattern: '*.idXML' - ] - } - - withName: OPENMS_IDFILTER_Q_VALUE { - ext.prefix = { "${meta.id}_filtered" } - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', - pattern: '*.idXML' - ] - } - - withName: OPENMS_PERCOLATORADAPTER { - ext.prefix = { "${meta.id}_all_ids_merged_psm_perc" } - ext.args = [ - "-seed 4711", - "-trainFDR 0.05", - "-testFDR 0.05", - "-enzyme no_enzyme", - "-subset_max_train ${params.subset_max_train}", - "-doc ${params.description_correct_features} ", - (params.fdr_level != 'psm-level-fdrs') ? "-" + params.fdr_level : "" - ].join(' ').trim() - publishDir = [ - path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', - pattern: '*.idXML' - ] - } - - withName: OPENMS_PSMFEATUREEXTRACTOR { - publishDir = [ - path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', - pattern: '*.idXML' - ] - } - - withName: 'OPENMS_DECOYDATABASE|OPENMS_THERMORAWFILEPARSER|OPENMS_PEAKPICKERHIRES|OPENMS_PEPTIDEINDEXER|OPENMS_FALSEDISCOVERYRATE|OPENMS_IDMERGER|OPENMS_MAPRTTRANSFORMER.*ML|OPENMS_FEATURE.*|OPENMS_IDCONFLICTRESOLVER|OPENMS_MZTABEXPORTER' { - publishDir = [ enabled: false ] - } - - withName: 'OPENMS_TEXTEXPORTER_UNQUANTIFIED|OPENMS_TEXTEXPORTER_QUANTIFIED' { - ext.args = [ - "-id:add_metavalues 0" - ].join(' ').trim() - publishDir = [ - path: { "${params.outdir}/" }, - mode: 'copy', - pattern: '*.tsv' - ] - } - - withName: 'OPENMS_TEXTEXPORTER_PSMS' { - publishDir = [ - path: { "${params.outdir}/PSMs" }, - mode: 'copy', - pattern: '*.tsv' - ] - } -} - - -// Refine on predicted subset -process { - - if ( params.refine_fdr_on_predicted_subset && params.predict_class_1 ) { - withName: OPENMS_MZTABEXPORTERPERC { - ext.prefix = { "${meta.sample}_${meta.condition}_all_ids_merged_psm_perc_filtered" } + ext.args = [ + "-remove_decoys", + "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", + "-delete_unreferenced_peptide_hits", + (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, mode: 'copy', - pattern: '*.mzTab' + pattern: '*.idXML' ] } - withName: OPENMS_MZTABEXPORTERPSM { - ext.prefix = { "${meta.sample}_${meta.condition}_all_ids_merged" } + withName: OPENMS_IDFILTER_Q_VALUE { + ext.prefix = { "${meta.id}_filtered" } + ext.args = [ + "-remove_decoys", + "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", + "-delete_unreferenced_peptide_hits", + (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, mode: 'copy', - pattern: '*.mzTab' + pattern: '*.idXML' ] } - withName: MHCFLURRY_PREDICTPSMS { - publishDir = [ enabled: false ] - } - - withName: REFINE_FDR:OPENMS_PERCOLATORADAPTER { - ext.prefix = { "${meta.id}_perc_subset" } + withName: OPENMS_PERCOLATORADAPTER { + ext.prefix = { "${meta.id}_all_ids_merged_psm_perc" } ext.args = [ "-seed 4711", "-trainFDR 0.05", @@ -203,12 +126,7 @@ process { ] } - withName: OPENMS_IDFILTER_PSMS { - ext.prefix = { "${meta.id}_pred_filtered" } - ext.args = [ - "-whitelist:ignore_modifications", - "-whitelist:peptides" - ].join(' ').trim() + withName: OPENMS_PSMFEATUREEXTRACTOR { publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, mode: 'copy', @@ -216,19 +134,101 @@ process { ] } - withName: OPENMS_IDFILTER_REFINED { + withName: 'OPENMS_DECOYDATABASE|OPENMS_THERMORAWFILEPARSER|OPENMS_PEAKPICKERHIRES|OPENMS_PEPTIDEINDEXER|OPENMS_FALSEDISCOVERYRATE|OPENMS_IDMERGER|OPENMS_MAPRTTRANSFORMER.*ML|OPENMS_FEATURE.*|OPENMS_IDCONFLICTRESOLVER|OPENMS_MZTABEXPORTER' { + publishDir = [ enabled: false ] + } + + withName: 'OPENMS_TEXTEXPORTER_UNQUANTIFIED|OPENMS_TEXTEXPORTER_QUANTIFIED' { ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + "-id:add_metavalues 0" ].join(' ').trim() publishDir = [ - path: { "${params.outdir}/Intermediate_Results" }, + path: { "${params.outdir}/" }, mode: 'copy', - pattern: '*.idXML' + pattern: '*.tsv' ] } + + withName: 'OPENMS_TEXTEXPORTER_PSMS' { + publishDir = [ + path: { "${params.outdir}/PSMs" }, + mode: 'copy', + pattern: '*.tsv' + ] + } +} + + +// Refine on predicted subset +process { + + if ( params.refine_fdr_on_predicted_subset && params.predict_class_1 ) { + withName: OPENMS_MZTABEXPORTERPERC { + ext.prefix = { "${meta.sample}_${meta.condition}_all_ids_merged_psm_perc_filtered" } + publishDir = [ + path: { "${params.outdir}/Intermediate_Results" }, + mode: 'copy', + pattern: '*.mzTab' + ] + } + + withName: OPENMS_MZTABEXPORTERPSM { + ext.prefix = { "${meta.sample}_${meta.condition}_all_ids_merged" } + publishDir = [ + path: { "${params.outdir}/Intermediate_Results" }, + mode: 'copy', + pattern: '*.mzTab' + ] + } + + withName: MHCFLURRY_PREDICTPSMS { + publishDir = [ enabled: false ] + } + + withName: REFINE_FDR:OPENMS_PERCOLATORADAPTER { + ext.prefix = { "${meta.id}_perc_subset" } + ext.args = [ + "-seed 4711", + "-trainFDR 0.05", + "-testFDR 0.05", + "-enzyme no_enzyme", + "-subset_max_train ${params.subset_max_train}", + "-doc ${params.description_correct_features} ", + (params.fdr_level != 'psm-level-fdrs') ? "-" + params.fdr_level : "" + ].join(' ').trim() + publishDir = [ + path: { "${params.outdir}/Intermediate_Results" }, + mode: 'copy', + pattern: '*.idXML' + ] + } + + withName: OPENMS_IDFILTER_PSMS { + ext.prefix = { "${meta.id}_pred_filtered" } + ext.args = [ + "-whitelist:ignore_modifications", + "-whitelist:peptides" + ].join(' ').trim() + publishDir = [ + path: { "${params.outdir}/Intermediate_Results" }, + mode: 'copy', + pattern: '*.idXML' + ] + } + + withName: OPENMS_IDFILTER_REFINED { + ext.args = [ + "-remove_decoys", + "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", + "-delete_unreferenced_peptide_hits", + (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + ].join(' ').trim() + publishDir = [ + path: { "${params.outdir}/Intermediate_Results" }, + mode: 'copy', + pattern: '*.idXML' + ] + } } } @@ -237,40 +237,40 @@ process { if ( params.predict_class_1 & !params.skip_quantification ) { withName: MHCFLURRY_PREDICTPEPTIDESCLASS1 { - publishDir = [ - path: { "${params.outdir}/class_1_bindings" }, - mode: 'copy', - pattern: '*.fasta' - ] - } + publishDir = [ + path: { "${params.outdir}/class_1_bindings" }, + mode: 'copy', + pattern: '*.fasta' + ] + } } if ( params.predict_class_1 & !params.skip_quantification & params.include_proteins_from_vcf ) { withName: PREDICT_POSSIBLE_CLASS1_NEOEPITOPES { - ext.prefix = { "${meta}_vcf_neoepitopes" } - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: 'copy', - pattern: '*.csv' - ] - } + ext.prefix = { "${meta}_vcf_neoepitopes" } + publishDir = [ + path: {"${params.outdir}/class_1_bindings"}, + mode: 'copy', + pattern: '*.csv' + ] + } withName: RESOLVE_FOUND_CLASS1_NEOEPITOPES { - ext.prefix = { "${meta.sample}_found_neoepitopes" } - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: 'copy', - pattern: '*.csv' - ] - } + ext.prefix = { "${meta.sample}_found_neoepitopes" } + publishDir = [ + path: {"${params.outdir}/class_1_bindings"}, + mode: 'copy', + pattern: '*.csv' + ] + } withName: MHCFLURRY_PREDICTNEOEPITOPESCLASS1 { - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: 'copy', - pattern: '*.csv' - ] - } + publishDir = [ + path: {"${params.outdir}/class_1_bindings"}, + mode: 'copy', + pattern: '*.csv' + ] + } } } @@ -280,73 +280,73 @@ process { if ( params.predict_class_2 & !params.skip_quantification ) { withName: MHCNUGGETS_PEPTIDESCLASS2PRE { - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*_peptides' - ] - } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*_peptides' + ] + } withName: MHCNUGGETS_PREDICTPEPTIDESCLASS2 { - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*_class_2' - ] - } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*_class_2' + ] + } withName: MHCNUGGETS_PEPTIDESCLASS2POST { - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*.csv' - ] - } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*.csv' + ] + } } if ( params.predict_class_2 & !params.skip_quantification & params.include_proteins_from_vcf ) { withName: PREDICT_POSSIBLE_CLASS2_NEOEPITOPES { - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*.csv' - ] - } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*.csv' + ] + } withName: RESOLVE_FOUND_CLASS2_NEOEPITOPES { - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*.csv' - ] - } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*.csv' + ] + } withName: MHCNUGGETS_NEOEPITOPESCLASS2PRE { - ext.prefix = { "${meta}_mhcnuggets_preprocessed" } - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*${ext.prefix}' - ] - } + ext.prefix = { "${meta}_mhcnuggets_preprocessed" } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*${ext.prefix}' + ] + } withName: MHCNUGGETS_PREDICTNEOEPITOPESCLASS2 { - ext.prefix = { "${meta}_predicted_neoepitopes_class_2" } - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*${ext.prefix}' - ] - } + ext.prefix = { "${meta}_predicted_neoepitopes_class_2" } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*${ext.prefix}' + ] + } withName: MHCNUGGETS_NEOEPITOPESCLASS2POST { - publishDir = [ - path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', - pattern: '*.csv' - ] - } + publishDir = [ + path: { "${params.outdir}/class_2_bindings" }, + mode: 'copy', + pattern: '*.csv' + ] + } } } @@ -355,25 +355,25 @@ process { if ( params.predict_RT ) { withName: OPENMS_RTMODEL { - publishDir = [ enabled: false ] - } + publishDir = [ enabled: false ] + } withName: OPENMS_RTPREDICT_FOUND_PEPTIDES { - ext.prefix = { "${meta.sample}_id_files_for_rt_prediction_RTpredicted" } - publishDir = [ - path: { "${params.outdir}/RT_prediction" }, - mode: 'copy', - pattern: '*.csv' - ] - } + ext.prefix = { "${meta.sample}_id_files_for_rt_prediction_RTpredicted" } + publishDir = [ + path: { "${params.outdir}/RT_prediction" }, + mode: 'copy', + pattern: '*.csv' + ] + } withName: OPENMS_RTPREDICT_NEOEPITOPES { - ext.prefix = { "${meta.sample}_txt_file_for_rt_prediction_RTpredicted" } - publishDir = [ - path: { "${params.outdir}/RT_prediction" }, - mode: 'copy', - pattern: '*.csv' - ] - } + ext.prefix = { "${meta.sample}_txt_file_for_rt_prediction_RTpredicted" } + publishDir = [ + path: { "${params.outdir}/RT_prediction" }, + mode: 'copy', + pattern: '*.csv' + ] + } } } diff --git a/docs/output.md b/docs/output.md index 340eca58..94a46789 100644 --- a/docs/output.md +++ b/docs/output.md @@ -61,13 +61,13 @@ PEPTIDE contains information about peptide hits that were identified and corresp Output files - `Intermediate_Results/` - - `*merged_psm_perc_filtered.mzTab` : If `--refine_fdr_on_predicted_subset` is specified, consists of the hits (filtered by q-value) - - `*.mztab` : mztab file generated by the OpenMS MzTabExporter command, the community standard format for sharing mass spectrometry search results - - `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command - - `*fdr_filtered.idXML`: If `--skip_quantification` is not specified, then this file is generated by the OpenMS IDFilter command - - `*all_ids_merged_psm_perc*.idXML`: idXML files are generated when `--refine_fdr_on_predicted_subset` is specified - - `*peptide_filtered.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file consists of the PSMs prediction outcome - - `*perc_subset.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file is the outcome of the second percolator run, generated by the OpenMS PercolatorAdapter + - `*merged_psm_perc_filtered.mzTab` : If `--refine_fdr_on_predicted_subset` is specified, consists of the hits (filtered by q-value) + - `*.mztab` : mztab file generated by the OpenMS MzTabExporter command, the community standard format for sharing mass spectrometry search results + - `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command + - `*fdr_filtered.idXML`: If `--skip_quantification` is not specified, then this file is generated by the OpenMS IDFilter command + - `*all_ids_merged_psm_perc*.idXML`: idXML files are generated when `--refine_fdr_on_predicted_subset` is specified + - `*peptide_filtered.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file consists of the PSMs prediction outcome + - `*perc_subset.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file is the outcome of the second percolator run, generated by the OpenMS PercolatorAdapter @@ -104,10 +104,10 @@ These CSV files list all of the theoretically possible neoepitope sequences from Output files - `class_1_bindings/` - - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified + - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - `class_2_bindings/` - - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified + - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified @@ -124,10 +124,10 @@ peptide sequence geneID Output files - `class_1_bindings/` - - `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified + - `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - `class_2_bindings/` - - `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified + - `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified @@ -146,10 +146,10 @@ Sequence Antigen ID Variants Output files - `class_1_bindings/` - - `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated + - `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated - `class_2_bindings/` - - `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated + - `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated @@ -166,8 +166,8 @@ peptide allele prediction prediction_low prediction_high prediction_pe Output files - `RT_prediction` - - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided - - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided + - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided + - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided @@ -177,9 +177,9 @@ peptide allele prediction prediction_low prediction_high prediction_pe Output files - `multiqc/` - - `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. - - `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. - - `multiqc_plots/`: directory containing static images from the report in various formats. + - `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. + - `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. + - `multiqc_plots/`: directory containing static images from the report in various formats. @@ -193,9 +193,9 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ Output files - `pipeline_info/` - - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. - - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. + - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. + - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. + - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. diff --git a/nextflow.config b/nextflow.config index c7ad62a7..1eced10c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -8,15 +8,13 @@ // Global default params, used in configs params { - - // Workflow flags - help = false - input = "sample_sheet.tsv" + // Input options + input = null outdir = null fasta = "data/*.fasta" // References - genomes = null + genome = null // Workflow options allele_sheet = null @@ -24,7 +22,6 @@ params { predict_class_1 = false predict_class_2 = false refine_fdr_on_predicted_subset = false - schema_ignore_params = 'genomes' skip_decoy_generation = false subset_affinity_threshold = 500 variant_annotation_style = "SNPEFF" @@ -32,14 +29,6 @@ params { variant_indel_filter = false variant_reference = "GRCH38" variant_snp_filter = false - - // MultiQC options - skip_multiqc = false - multiqc_config = null - multiqc_title = null - max_multiqc_email_size = '25.MB' - - // Workflow defaults activation_method = 'ALL' description_correct_features = 0 digest_mass_range = "800:2500" @@ -67,7 +56,6 @@ params { skip_quantification = false spectrum_batch_size = 500 subset_max_train = 0 - tracedir = "${params.outdir}/pipeline_info" use_x_ions = false use_z_ions = false use_a_ions = false @@ -76,9 +64,15 @@ params { variable_mods = 'Oxidation (M)' vcf_sheet = null + // MultiQC options + skip_multiqc = false + multiqc_config = null + multiqc_title = null + max_multiqc_email_size = '25.MB' + // Boilerplate options - outdir = './results' tracedir = "${params.outdir}/pipeline_info" + publish_dir_mode = 'copy' email = null email_on_fail = null plaintext_email = false @@ -86,6 +80,7 @@ params { help = false validate_params = true show_hidden_params = false + schema_ignore_params = 'genomes' enable_conda = false // Config options diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf index 710097bb..a8087c6d 100644 --- a/subworkflows/local/input_check.nf +++ b/subworkflows/local/input_check.nf @@ -9,11 +9,16 @@ workflow INPUT_CHECK { samplesheet // file: /path/to/samplesheet.csv main: + //SAMPLESHEET_CHECK ( samplesheet ) + // .csv + // .splitCsv ( header:true, sep:"," ) + // .map { get_samplesheet_paths(it) } + // .set { reads } SAMPLESHEET_CHECK ( samplesheet ) - .csv - .splitCsv ( header:true, sep:"\t" ) - .map { get_samplesheet_paths(it) } - .set { reads } + .csv + .splitCsv ( header:true, sep:',' ) + .map { create_ms_channel(it) } + .set { reads } emit: reads // channel: [ val(meta), [ reads ] ] @@ -21,18 +26,20 @@ workflow INPUT_CHECK { } // Function to get list of [ meta, filenames ] -def get_samplesheet_paths(LinkedHashMap row) { +def create_ms_channel(LinkedHashMap row) { def meta = [:] meta.id = row.ID meta.sample = row.Sample meta.condition = row.Condition - meta.ext = row.FileExt - // add path(s) of the fastq file(s) to the meta map - def array = [] - if (!file(row.Filename).exists()) { - exit 1, "ERROR: Please check input samplesheet -> MS file does not exist!\n${row.Filename}" + meta.ext = row.Extension + + // add path(s) of the data file(s) to the meta map + def ms_meta = [] + + if (!file(row.ReplicateFileName).exists()) { + exit 1, "ERROR: Please check input samplesheet -> MS file does not exist!\n${row.ReplicateFileName}" } else { - array = [ meta, file(row.Filename) ] + ms_meta = [ meta, [ file(row.ReplicateFileName) ] ] } - return array + return ms_meta } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 1a5636e1..197c5315 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -45,7 +45,7 @@ if (params.predict_class_1 || params.predict_class_2) { ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -ch_multiqc_config = file("$projectDir/assets/multiqc_config.yaml", checkIfExists: true) +ch_multiqc_config = file("$projectDir/assets/multiqc_config.yml", checkIfExists: true) ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config) : Channel.empty() /* @@ -107,12 +107,10 @@ workflow MHCQUANT { meta, filename -> raw : meta.ext == 'raw' return [ meta, filename ] - mzml : meta.ext == 'mzml' + mzml : meta.ext == 'mzml' return [ meta, filename ] other : true } - .set { ms_files } - // A warning message will be given when the format differs from the '.raw' or '.mzML' extention - ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } + .set { ms_files } // Input fasta file Channel.fromPath( params.fasta ) From 98e44a7dce817df18a433647e8dfc431c7017267 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 10:59:02 +0100 Subject: [PATCH 42/88] Cleanup: linting --- .github/CONTRIBUTING.md | 15 +-- .github/ISSUE_TEMPLATE/bug_report.yml | 6 ++ .github/PULL_REQUEST_TEMPLATE.md | 7 +- .github/workflows/branch.yml | 4 +- .github/workflows/linting.yml | 85 ++++++++++++--- .github/workflows/linting_comment.yml | 2 +- assets/email_template.html | 142 ++++++++------------------ docs/README.md | 8 +- lib/NfcoreTemplate.groovy | 2 +- 9 files changed, 140 insertions(+), 131 deletions(-) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index e93e473a..1312f3db 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -15,7 +15,8 @@ Contributions to the code are even more welcome ;) If you'd like to write some code for nf-core/mhcquant, the standard workflow is as follows: -1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work. If there isn't one already, please create one so that others know you're working on this +1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work + * If there isn't one already, please create one so that others know you're working on this 2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [nf-core/mhcquant repository](https://github.com/nf-core/mhcquant) to your GitHub account 3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) 4. Use `nf-core schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). @@ -48,9 +49,9 @@ These tests are run both with the latest available version of `Nextflow` and als :warning: Only in the unlikely and regretful event of a release happening with a bug. -- On your own fork, make a new branch `patch` based on `upstream/master`. -- Fix the bug, and bump version (X.Y.Z+1). -- A PR should be made on `master` from patch to directly this particular bug. +* On your own fork, make a new branch `patch` based on `upstream/master`. +* Fix the bug, and bump version (X.Y.Z+1). +* A PR should be made on `master` from patch to directly this particular bug. ## Getting help @@ -72,7 +73,7 @@ If you wish to contribute a new step, please use the following coding standards: 6. Add sanity checks and validation for all relevant parameters. 7. Perform local tests to validate that the new code works as expected. 8. If applicable, add a new test command in `.github/workflow/ci.yml`. -9. Update MultiQC config `assets/multiqc_config.yml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. +9. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. 10. Add a description of the output files and if relevant any appropriate images from the MultiQC report to `docs/output.md`. ### Default values @@ -91,8 +92,8 @@ The process resources can be passed on to the tool dynamically within the proces Please use the following naming schemes, to make it easy to understand what is going where. -- initial process channel: `ch_output_from_` -- intermediate and terminal channels: `ch__for_` +* initial process channel: `ch_output_from_` +* intermediate and terminal channels: `ch__for_` ### Nextflow version bumping diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index d39e7a00..11baf3ec 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -2,12 +2,15 @@ name: Bug report description: Report something that is broken or incorrect labels: bug body: + - type: markdown attributes: value: | Before you post this issue, please check the documentation: + - [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) - [nf-core/mhcquant pipeline documentation](https://nf-co.re/mhcquant/usage) + - type: textarea id: description attributes: @@ -24,7 +27,9 @@ body: render: console placeholder: | $ nextflow run ... + Some output where something broke + - type: textarea id: files attributes: @@ -32,6 +37,7 @@ body: description: | Please drag and drop the relevant files here. Create a `.zip` archive if the extension is not allowed. Your verbose log file `.nextflow.log` is often useful _(this is a hidden file in the directory where you launched the pipeline)_ as well as custom Nextflow configuration files. + - type: textarea id: system attributes: diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 36068f81..eeb1e55f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -16,10 +16,11 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker` --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. +- [ ] `README.md` is updated (including new tool citations and authors/contributors). diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index b9dd4db1..6f399bfa 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,7 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - "{ [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]]" + { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] # If the above check failed, post a comment on the PR explaining the failure @@ -43,4 +43,4 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false -# + diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index e9cf5de3..fda934c0 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -1,7 +1,6 @@ name: nf-core linting # This workflow is triggered on pushes and PRs to the repository. -# It runs the `nf-core lint` and markdown lint tests to ensure -# that the code meets the nf-core guidelines. +# It runs the `nf-core lint` and markdown lint tests to ensure that the code meets the nf-core guidelines on: push: pull_request: @@ -9,6 +8,42 @@ on: types: [published] jobs: + Markdown: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: actions/setup-node@v2 + - name: Install markdownlint + run: npm install -g markdownlint-cli + - name: Run Markdownlint + run: markdownlint . + + # If the above check failed, post a comment on the PR explaining the failure + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + ## Markdown linting is failing + + To keep the code consistent with lots of contributors, we run automated code consistency checks. + To fix this CI test, please run: + + * Install `markdownlint-cli` + * On Mac: `brew install markdownlint-cli` + * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) + * Fix the markdown errors + * Automatically: `markdownlint . --fix` + * Manually resolve anything left from `markdownlint .` + + Once you push these changes the test should pass, and you can hide this comment :+1: + + We highly recommend setting up markdownlint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false + EditorConfig: runs-on: ubuntu-latest steps: @@ -20,24 +55,49 @@ jobs: run: npm install -g editorconfig-checker - name: Run ECLint check - run: editorconfig-checker -exclude README.md $(find .* -type f | grep -v '.git\|.py\|.md\|json\|yml\|yaml\|html\|css\|work\|.nextflow\|build\|nf_core.egg-info\|log.txt\|Makefile') + run: editorconfig-checker -exclude README.md $(git ls-files | grep -v test) - Prettier: + YAML: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 + - name: Checkout + uses: actions/checkout@master + - name: 'Yamllint' + uses: karancode/yamllint-github-action@master + with: + yamllint_file_or_dir: '.' + yamllint_config_filepath: '.yamllint.yml' - - uses: actions/setup-node@v2 + # If the above check failed, post a comment on the PR explaining the failure + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + ## YAML linting is failing - - name: Install Prettier - run: npm install -g prettier + To keep the code consistent with lots of contributors, we run automated code consistency checks. + To fix this CI test, please run: - - name: Run Prettier --check - run: prettier --check ${GITHUB_WORKSPACE} + * Install `yamllint` + * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) + instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) + * Fix the markdown errors + * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml") -c ./.yamllint.yml` + * Fix any reported errors in your YAML files + + Once you push these changes the test should pass, and you can hide this comment :+1: + + We highly recommend setting up yaml-lint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false nf-core: runs-on: ubuntu-latest steps: + - name: Check out pipeline code uses: actions/checkout@v2 @@ -50,8 +110,8 @@ jobs: - uses: actions/setup-python@v1 with: - python-version: "3.6" - architecture: "x64" + python-version: '3.6' + architecture: 'x64' - name: Install dependencies run: | @@ -79,4 +139,3 @@ jobs: lint_results.md PR_number.txt -# diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index b4dc6649..44d72994 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -27,4 +27,4 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md -# + diff --git a/assets/email_template.html b/assets/email_template.html index 27035c21..55411550 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -1,111 +1,53 @@ - - - - + + + + - - - nf-core/mhcquant Pipeline Report - - -
    - + + nf-core/mhcquant Pipeline Report + + +
    -

    nf-core/mhcquant v${version}

    -

    Run Name: $runName

    + - <% if (!success){ out << """ -
    -

    nf-core/mhcquant execution completed unsuccessfully!

    +

    nf-core/mhcquant v${version}

    +

    Run Name: $runName

    + +<% if (!success){ + out << """ +
    +

    nf-core/mhcquant execution completed unsuccessfully!

    The exit status of the task that caused the workflow execution to fail was: $exitStatus.

    The full error message was:

    - 
    ${errorReport}
    -
    - """ } else { out << """ -
    + 
    ${errorReport}
    +
    + """ +} else { + out << """ +
    nf-core/mhcquant execution completed successfully! -
    - """ } %> +
    + """ +} +%> -

    The workflow was completed at $dateComplete (duration: $duration)

    -

    The command used to launch the workflow was as follows:

    - 
    -$commandLine
    +

    The workflow was completed at $dateComplete (duration: $duration)

    +

    The command used to launch the workflow was as follows:

    +
    $commandLine
    -

    Pipeline Configuration:

    - - - <% out << summary.collect{ k,v -> " - - - - - " }.join("\n") %> - -
    - $k - - 
    $v
    -
    +

    Pipeline Configuration:

    + + + <% out << summary.collect{ k,v -> "" }.join("\n") %> + +
    $k
    $v
    -

    nf-core/mhcquant

    -

    https://github.com/nf-core/mhcquant

    -
    - +

    nf-core/mhcquant

    +

    https://github.com/nf-core/mhcquant

    + +
    + + diff --git a/docs/README.md b/docs/README.md index 88009482..03f97690 100644 --- a/docs/README.md +++ b/docs/README.md @@ -2,9 +2,9 @@ The nf-core/mhcquant documentation is split into the following pages: -- [Usage](usage.md) - - An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. -- [Output](output.md) - - An overview of the different results produced by the pipeline and how to interpret them. +* [Usage](usage.md) + * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. +* [Output](output.md) + * An overview of the different results produced by the pipeline and how to interpret them. You can find a lot more documentation about installing, configuring and running nf-core pipelines on the website: [https://nf-co.re](https://nf-co.re) diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index 860281af..2fc0a9b9 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -21,7 +21,7 @@ class NfcoreTemplate { // // Warn if a -profile or Nextflow config has not been provided to run the pipeline // - public static void checkConfigProvided(workflow, log) { + public static void checkConfigProvided(workflow, log) { if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + From 0b02022f21888fb87a046fa930cc0a90a4fbc7b6 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 11:01:12 +0100 Subject: [PATCH 43/88] Cleanup: linting --- .github/CONTRIBUTING.md | 15 ++- .github/ISSUE_TEMPLATE/bug_report.yml | 1 - .github/PULL_REQUEST_TEMPLATE.md | 7 +- .github/workflows/branch.yml | 5 +- .github/workflows/linting.yml | 85 +++------------ .github/workflows/linting_comment.yml | 3 +- .prettierrc.yml | 2 +- .yamllint.yml | 6 -- assets/email_template.html | 142 ++++++++++++++++++-------- docs/README.md | 8 +- nextflow.config | 3 - 11 files changed, 131 insertions(+), 146 deletions(-) delete mode 100644 .yamllint.yml diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 1312f3db..e93e473a 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -15,8 +15,7 @@ Contributions to the code are even more welcome ;) If you'd like to write some code for nf-core/mhcquant, the standard workflow is as follows: -1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work - * If there isn't one already, please create one so that others know you're working on this +1. Check that there isn't already an issue about your idea in the [nf-core/mhcquant issues](https://github.com/nf-core/mhcquant/issues) to avoid duplicating work. If there isn't one already, please create one so that others know you're working on this 2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [nf-core/mhcquant repository](https://github.com/nf-core/mhcquant) to your GitHub account 3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) 4. Use `nf-core schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). @@ -49,9 +48,9 @@ These tests are run both with the latest available version of `Nextflow` and als :warning: Only in the unlikely and regretful event of a release happening with a bug. -* On your own fork, make a new branch `patch` based on `upstream/master`. -* Fix the bug, and bump version (X.Y.Z+1). -* A PR should be made on `master` from patch to directly this particular bug. +- On your own fork, make a new branch `patch` based on `upstream/master`. +- Fix the bug, and bump version (X.Y.Z+1). +- A PR should be made on `master` from patch to directly this particular bug. ## Getting help @@ -73,7 +72,7 @@ If you wish to contribute a new step, please use the following coding standards: 6. Add sanity checks and validation for all relevant parameters. 7. Perform local tests to validate that the new code works as expected. 8. If applicable, add a new test command in `.github/workflow/ci.yml`. -9. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. +9. Update MultiQC config `assets/multiqc_config.yml` so relevant suffixes, file name clean up and module plots are in the appropriate order. If applicable, add a [MultiQC](https://https://multiqc.info/) module. 10. Add a description of the output files and if relevant any appropriate images from the MultiQC report to `docs/output.md`. ### Default values @@ -92,8 +91,8 @@ The process resources can be passed on to the tool dynamically within the proces Please use the following naming schemes, to make it easy to understand what is going where. -* initial process channel: `ch_output_from_` -* intermediate and terminal channels: `ch__for_` +- initial process channel: `ch_output_from_` +- intermediate and terminal channels: `ch__for_` ### Nextflow version bumping diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 11baf3ec..93fe63de 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -2,7 +2,6 @@ name: Bug report description: Report something that is broken or incorrect labels: bug body: - - type: markdown attributes: value: | diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index eeb1e55f..d8c70ebe 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,16 +10,15 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> - ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker` --outdir `). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 6f399bfa..2759e501 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,8 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] - + "{ [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]]" # If the above check failed, post a comment on the PR explaining the failure # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets @@ -43,4 +42,4 @@ jobs: Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false - +# diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fda934c0..e9cf5de3 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -1,6 +1,7 @@ name: nf-core linting # This workflow is triggered on pushes and PRs to the repository. -# It runs the `nf-core lint` and markdown lint tests to ensure that the code meets the nf-core guidelines +# It runs the `nf-core lint` and markdown lint tests to ensure +# that the code meets the nf-core guidelines. on: push: pull_request: @@ -8,42 +9,6 @@ on: types: [published] jobs: - Markdown: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: actions/setup-node@v2 - - name: Install markdownlint - run: npm install -g markdownlint-cli - - name: Run Markdownlint - run: markdownlint . - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 - with: - message: | - ## Markdown linting is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install `markdownlint-cli` - * On Mac: `brew install markdownlint-cli` - * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) - * Fix the markdown errors - * Automatically: `markdownlint . --fix` - * Manually resolve anything left from `markdownlint .` - - Once you push these changes the test should pass, and you can hide this comment :+1: - - We highly recommend setting up markdownlint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! - - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false - EditorConfig: runs-on: ubuntu-latest steps: @@ -55,49 +20,24 @@ jobs: run: npm install -g editorconfig-checker - name: Run ECLint check - run: editorconfig-checker -exclude README.md $(git ls-files | grep -v test) + run: editorconfig-checker -exclude README.md $(find .* -type f | grep -v '.git\|.py\|.md\|json\|yml\|yaml\|html\|css\|work\|.nextflow\|build\|nf_core.egg-info\|log.txt\|Makefile') - YAML: + Prettier: runs-on: ubuntu-latest steps: - - name: Checkout - uses: actions/checkout@master - - name: 'Yamllint' - uses: karancode/yamllint-github-action@master - with: - yamllint_file_or_dir: '.' - yamllint_config_filepath: '.yamllint.yml' - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 - with: - message: | - ## YAML linting is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install `yamllint` - * Install `yamllint` following [this](https://yamllint.readthedocs.io/en/stable/quickstart.html#installing-yamllint) - instructions or alternative install it in your [conda environment](https://anaconda.org/conda-forge/yamllint) - * Fix the markdown errors - * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml") -c ./.yamllint.yml` - * Fix any reported errors in your YAML files + - uses: actions/checkout@v2 - Once you push these changes the test should pass, and you can hide this comment :+1: + - uses: actions/setup-node@v2 - We highly recommend setting up yaml-lint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + - name: Install Prettier + run: npm install -g prettier - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false + - name: Run Prettier --check + run: prettier --check ${GITHUB_WORKSPACE} nf-core: runs-on: ubuntu-latest steps: - - name: Check out pipeline code uses: actions/checkout@v2 @@ -110,8 +50,8 @@ jobs: - uses: actions/setup-python@v1 with: - python-version: '3.6' - architecture: 'x64' + python-version: "3.6" + architecture: "x64" - name: Install dependencies run: | @@ -139,3 +79,4 @@ jobs: lint_results.md PR_number.txt +# diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 44d72994..91c487a1 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -1,4 +1,3 @@ - name: nf-core linting comment # This workflow is triggered after the linting action is complete # It posts an automated comment to the PR, even if the PR is coming from a fork @@ -27,4 +26,4 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} path: linting-logs/lint_results.md - +# diff --git a/.prettierrc.yml b/.prettierrc.yml index 62ac3342..c81f9a76 100644 --- a/.prettierrc.yml +++ b/.prettierrc.yml @@ -1 +1 @@ -printWidth: 120 \ No newline at end of file +printWidth: 120 diff --git a/.yamllint.yml b/.yamllint.yml deleted file mode 100644 index d466deec..00000000 --- a/.yamllint.yml +++ /dev/null @@ -1,6 +0,0 @@ -extends: default - -rules: - document-start: disable - line-length: disable - truthy: disable diff --git a/assets/email_template.html b/assets/email_template.html index 55411550..27035c21 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -1,53 +1,111 @@ - - - - + + + + - - nf-core/mhcquant Pipeline Report - - -
    + + + nf-core/mhcquant Pipeline Report + + +
    + - +

    nf-core/mhcquant v${version}

    +

    Run Name: $runName

    -

    nf-core/mhcquant v${version}

    -

    Run Name: $runName

    - -<% if (!success){ - out << """ -
    -

    nf-core/mhcquant execution completed unsuccessfully!

    + <% if (!success){ out << """ +
    +

    nf-core/mhcquant execution completed unsuccessfully!

    The exit status of the task that caused the workflow execution to fail was: $exitStatus.

    The full error message was:

    - 
    ${errorReport}
    -
    - """ -} else { - out << """ -
    + 
    ${errorReport}
    +
    + """ } else { out << """ +
    nf-core/mhcquant execution completed successfully! -
    - """ -} -%> +
    + """ } %> -

    The workflow was completed at $dateComplete (duration: $duration)

    -

    The command used to launch the workflow was as follows:

    -
    $commandLine
    +

    The workflow was completed at $dateComplete (duration: $duration)

    +

    The command used to launch the workflow was as follows:

    + 
    +$commandLine
    -

    Pipeline Configuration:

    - - - <% out << summary.collect{ k,v -> "" }.join("\n") %> - -
    $k
    $v
    +

    Pipeline Configuration:

    + + + <% out << summary.collect{ k,v -> " + + + + + " }.join("\n") %> + +
    + $k + + 
    $v
    +
    -

    nf-core/mhcquant

    -

    https://github.com/nf-core/mhcquant

    - -
    - - +

    nf-core/mhcquant

    +

    https://github.com/nf-core/mhcquant

    +
    + diff --git a/docs/README.md b/docs/README.md index 03f97690..72c33b41 100644 --- a/docs/README.md +++ b/docs/README.md @@ -2,9 +2,9 @@ The nf-core/mhcquant documentation is split into the following pages: -* [Usage](usage.md) - * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. -* [Output](output.md) - * An overview of the different results produced by the pipeline and how to interpret them. +- [Usage](usage.md) + - An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. +- [Output](output.md) + - An overview of the different results produced by the pipeline and how to interpret them. You can find a lot more documentation about installing, configuring and running nf-core pipelines on the website: [https://nf-co.re](https://nf-co.re) diff --git a/nextflow.config b/nextflow.config index 1eced10c..ab8528fa 100644 --- a/nextflow.config +++ b/nextflow.config @@ -13,9 +13,6 @@ params { outdir = null fasta = "data/*.fasta" - // References - genome = null - // Workflow options allele_sheet = null include_proteins_from_vcf = false From 3ba60f93549c96caebdb43134adcfb8e508ef973 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 11:10:08 +0100 Subject: [PATCH 44/88] Fix: resolve editor config problems --- conf/modules.config | 10 +++++----- lib/WorkflowMhcquant.groovy | 1 - 2 files changed, 5 insertions(+), 6 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index e30098af..4f32b75f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -28,11 +28,11 @@ process { withName: CUSTOM_DUMPSOFTWAREVERSIONS { publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - pattern: '*_versions.yml' - ] - } + path: { "${params.outdir}/pipeline_info" }, + mode: params.publish_dir_mode, + pattern: '*_versions.yml' + ] + } } diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy index 6b341d82..a68f8f4b 100644 --- a/lib/WorkflowMhcquant.groovy +++ b/lib/WorkflowMhcquant.groovy @@ -53,7 +53,6 @@ class WorkflowMhcquant { // Print a warning when the output directory is undefined // private static void outdirWarn(log) { - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Results into \'./results\'.\n" + " If you want to define a result directory, please use the --outdir option" + From b5719fe8db8a71a2b94a892ce6c197401b567ec6 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 11:11:31 +0100 Subject: [PATCH 45/88] Fix: in line with prettier --- .github/workflows/ci.yml | 1 + .gitpod.yml | 18 +++++----- .nf-core.yml | 2 +- CHANGELOG.md | 6 ++-- CITATIONS.md | 15 +++++--- README.md | 43 +++++++++-------------- assets/multiqc_config.yml | 2 +- assets/schema_input.json | 7 +--- docs/output.md | 5 ++- docs/usage.md | 74 +++++++++++++++++++-------------------- modules.json | 2 +- nextflow_schema.json | 29 +++------------ 12 files changed, 90 insertions(+), 114 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 2d367a71..9a4b30dd 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -78,4 +78,5 @@ jobs: - name: Run pipeline with additional params run: | nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --outdir ./results + # diff --git a/.gitpod.yml b/.gitpod.yml index 3bef5480..fce205c7 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -1,14 +1,14 @@ image: nfcore/gitpod:latest vscode: - extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files + extensions: # based on nf-core.nf-core-extensionpack + - codezombiech.gitignore # Language support for .gitignore files # - cssho.vscode-svgviewer # SVG viewer - - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors # - nextflow.nextflow # Nextflow syntax highlighting - - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code \ No newline at end of file + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code diff --git a/.nf-core.yml b/.nf-core.yml index b1a7f0e9..3805dc81 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1 +1 @@ -repository_type: pipeline \ No newline at end of file +repository_type: pipeline diff --git a/CHANGELOG.md b/CHANGELOG.md index 249e873e..86e7dcfa 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -34,9 +34,9 @@ ### `Dependencies` -| Dependency | Old version | New version | -| --------------------- | ----------- | ----------- | -| `fred2` | 2.0.6 | 2.0.7 | +| Dependency | Old version | New version | +| ---------- | ----------- | ----------- | +| `fred2` | 2.0.6 | 2.0.7 | ### `Deprecated` diff --git a/CITATIONS.md b/CITATIONS.md index 7e473e1f..844b5077 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -7,19 +7,24 @@ ## [Nextflow](https://pubmed.ncbi.nlm.nih.gov/28398311/) > Di Tommaso P, Chatzou M, Floden EW, Barja PP, Palumbo E, Notredame C. Nextflow enables reproducible computational workflows. Nat Biotechnol. 2017 Apr 11;35(4):316-319. doi: 10.1038/nbt.3820. PubMed PMID: 28398311. + ## Pipeline tools - [FRED2](https://pubmed.ncbi.nlm.nih.gov/27153717/) - > Schubert B, WalzerM, Brachvogel HP, Szolek A, Mohr C, Kohlbacher O, FRED 2: an immunoinformatics framework for Python, Bioinformatics, Volume 32, Issue 13, 1 July 2016, Pages 2044–2046. doi: 10.109 bioinformatics/btw113. PubMed PMID: 27153717; PubMed Central PMCID; PMC4920123. + + > Schubert B, WalzerM, Brachvogel HP, Szolek A, Mohr C, Kohlbacher O, FRED 2: an immunoinformatics framework for Python, Bioinformatics, Volume 32, Issue 13, 1 July 2016, Pages 2044–2046. doi: 10.109 bioinformatics/btw113. PubMed PMID: 27153717; PubMed Central PMCID; PMC4920123. - [MHCflurry](https://pubmed.ncbi.nlm.nih.gov/27153717/) - > O'Donnell TJ, Rubinsteyn A, Bonsack M, Riemer AB, Laserson U, Hammerbacher J. MHCflurry: Open-Source Class I MHC Binding Affinity Prediction. Cell Syst. 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. PMID: 29960884. + + > O'Donnell TJ, Rubinsteyn A, Bonsack M, Riemer AB, Laserson U, Hammerbacher J. MHCflurry: Open-Source Class I MHC Binding Affinity Prediction. Cell Syst. 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. PMID: 29960884. - [MHCnugget](https://pubmed.ncbi.nlm.nih.gov/27153717/) - > Shao XM, Bhattacharya R, Huang J, Sivakumar IKA, Tokheim C, Zheng L, Hirsch D, Kaminow B, Omdahl A, Bonsack M, Riemer AB, Velculescu VE, Anagnostou V, Pagel KA, Karchin R. High-Throughput Prediction of MHC Class I and II Neoantigens with MHCnuggets. Cancer Immunol Res. 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. PMID: 31871119; PMCID: PMC7056596. + + > Shao XM, Bhattacharya R, Huang J, Sivakumar IKA, Tokheim C, Zheng L, Hirsch D, Kaminow B, Omdahl A, Bonsack M, Riemer AB, Velculescu VE, Anagnostou V, Pagel KA, Karchin R. High-Throughput Prediction of MHC Class I and II Neoantigens with MHCnuggets. Cancer Immunol Res. 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. PMID: 31871119; PMCID: PMC7056596. - [OpenMS](https://pubmed.ncbi.nlm.nih.gov/27575624/) - > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walze M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 + + > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walze M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 - [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) @@ -43,4 +48,4 @@ - [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) - [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) - > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. \ No newline at end of file + > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. diff --git a/README.md b/README.md index eb05c2bf..a6c26e5e 100644 --- a/README.md +++ b/README.md @@ -41,27 +41,27 @@ On release, automated continuous integration tests run the pipeline on a full-si 3. Download the pipeline and test it on a minimal dataset with a single command: - ```console - nextflow run nf-core/mhcquant -profile test,YOURPROFILE - ``` + ```console + nextflow run nf-core/mhcquant -profile test,YOURPROFILE + ``` - Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. + Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. - > - The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. - > - Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. - > - If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. - > - If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. + > - The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. + > - Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. + > - If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. + > - If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. 4. Start running your own analysis! - ```bash - nextflow run nf-core/mhcquant -profile test, - --input 'samples.tsv' - --fasta 'SWISSPROT_2020.fasta' - --allele_sheet 'alleles.tsv' - --predict_class_1 - --refine_fdr_on_predicted_subset - ``` + ```bash + nextflow run nf-core/mhcquant -profile test, + --input 'samples.tsv' + --fasta 'SWISSPROT_2020.fasta' + --allele_sheet 'alleles.tsv' + --predict_class_1 + --refine_fdr_on_predicted_subset + ``` ## Documentation @@ -71,16 +71,7 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. -Helpful contributors: - - [Lukas Heumos](https://github.com/Zethson) - - [Alexander Peltzer](https://github.com/apeltzer) - - [Maxime Garcia](https://github.com/maxulysse) - - [Gisela Gabernet](https://github.com/ggabernet) - - [Leon Kuchenbecker](https://github.com/lkuchenb) - - [Phil Ewels](https://github.com/ewels) - - [Christian Fufezan](https://github.com/fu) - - [Sven Fillinger](https://github.com/sven1103) - - [Kevin Menden](https://github.com/KevinMenden) +Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) - [Alexander Peltzer](https://github.com/apeltzer) - [Maxime Garcia](https://github.com/maxulysse) - [Gisela Gabernet](https://github.com/ggabernet) - [Leon Kuchenbecker](https://github.com/lkuchenb) - [Phil Ewels](https://github.com/ewels) - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) ## Contributions and Support diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 8ed9c915..eaed6ec9 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -8,4 +8,4 @@ report_section_order: "nf-core-mhcquant-summary": order: -1001 -export_plots: true \ No newline at end of file +export_plots: true diff --git a/assets/schema_input.json b/assets/schema_input.json index f8583477..0d92ade2 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -36,11 +36,6 @@ ] } }, - "required": [ - "ID", - "Sample", - "Condition", - "ReplicateFileName" - ] + "required": ["ID", "Sample", "Condition", "ReplicateFileName"] } } diff --git a/docs/output.md b/docs/output.md index 94a46789..23a93055 100644 --- a/docs/output.md +++ b/docs/output.md @@ -63,7 +63,7 @@ PEPTIDE contains information about peptide hits that were identified and corresp - `Intermediate_Results/` - `*merged_psm_perc_filtered.mzTab` : If `--refine_fdr_on_predicted_subset` is specified, consists of the hits (filtered by q-value) - `*.mztab` : mztab file generated by the OpenMS MzTabExporter command, the community standard format for sharing mass spectrometry search results - - `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command + - `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command - `*fdr_filtered.idXML`: If `--skip_quantification` is not specified, then this file is generated by the OpenMS IDFilter command - `*all_ids_merged_psm_perc*.idXML`: idXML files are generated when `--refine_fdr_on_predicted_subset` is specified - `*peptide_filtered.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file consists of the PSMs prediction outcome @@ -104,6 +104,7 @@ These CSV files list all of the theoretically possible neoepitope sequences from Output files - `class_1_bindings/` + - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - `class_2_bindings/` @@ -124,6 +125,7 @@ peptide sequence geneID Output files - `class_1_bindings/` + - `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - `class_2_bindings/` @@ -146,6 +148,7 @@ Sequence Antigen ID Variants Output files - `class_1_bindings/` + - `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated - `class_2_bindings/` diff --git a/docs/usage.md b/docs/usage.md index 6678d8d5..12918588 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -112,20 +112,20 @@ They are loaded in sequence, so later profiles can overwrite earlier profiles. If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended. - `docker` - - A generic configuration profile to be used with [Docker](https://docker.com/) + - A generic configuration profile to be used with [Docker](https://docker.com/) - `singularity` - - A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) + - A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) - `podman` - - A generic configuration profile to be used with [Podman](https://podman.io/) + - A generic configuration profile to be used with [Podman](https://podman.io/) - `shifter` - - A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) + - A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) - `charliecloud` - - A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) + - A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) - `conda` - - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. + - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. - `test` - - A profile with a complete configuration for automated testing - - Includes links to test data so needs no other parameters + - A profile with a complete configuration for automated testing + - Includes links to test data so needs no other parameters ### `-resume` @@ -200,35 +200,35 @@ The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementatio 2. Find the latest version of the Biocontainer available on [Quay.io](https://quay.io/repository/biocontainers/pangolin?tag=latest&tab=tags) 3. Create the custom config accordingly: - - For Docker: - - ```nextflow - process { - withName: PANGOLIN { - container = 'quay.io/biocontainers/pangolin:3.0.5--pyhdfd78af_0' - } - } - ``` - - - For Singularity: - - ```nextflow - process { - withName: PANGOLIN { - container = 'https://depot.galaxyproject.org/singularity/pangolin:3.0.5--pyhdfd78af_0' - } - } - ``` - - - For Conda: - - ```nextflow - process { - withName: PANGOLIN { - conda = 'bioconda::pangolin=3.0.5' - } - } - ``` + - For Docker: + + ```nextflow + process { + withName: PANGOLIN { + container = 'quay.io/biocontainers/pangolin:3.0.5--pyhdfd78af_0' + } + } + ``` + + - For Singularity: + + ```nextflow + process { + withName: PANGOLIN { + container = 'https://depot.galaxyproject.org/singularity/pangolin:3.0.5--pyhdfd78af_0' + } + } + ``` + + - For Conda: + + ```nextflow + process { + withName: PANGOLIN { + conda = 'bioconda::pangolin=3.0.5' + } + } + ``` > **NB:** If you wish to periodically update individual tool-specific results (e.g. Pangolin) generated by the pipeline then you must ensure to keep the `work/` directory otherwise the `-resume` ability of the pipeline will be compromised and it will restart from scratch. diff --git a/modules.json b/modules.json index b12b6b5e..7ebdf96a 100644 --- a/modules.json +++ b/modules.json @@ -11,4 +11,4 @@ } } } -} \ No newline at end of file +} diff --git a/nextflow_schema.json b/nextflow_schema.json index 188ccbfc..4dd081a3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -142,15 +142,7 @@ "type": "string", "default": "ALL", "description": "Specify which fragmentation method was used in the MS acquisition", - "enum": [ - "ALL", - "CID", - "ECD", - "ETD", - "PQD", - "HCD", - "IRMPD" - ] + "enum": ["ALL", "CID", "ECD", "ETD", "PQD", "HCD", "IRMPD"] }, "enzyme": { "type": "string", @@ -223,11 +215,7 @@ "type": "string", "default": "peptide_level_fdrs", "description": "Specify the level at which the false discovery rate should be computed.", - "enum": [ - "peptide_level_fdrs", - "psm-level-fdrs", - "protein_level_fdrs" - ] + "enum": ["peptide_level_fdrs", "psm-level-fdrs", "protein_level_fdrs"] }, "fdr_threshold": { "type": "number", @@ -312,20 +300,13 @@ "variant_reference": { "type": "string", "description": "Specify genomic reference used for variant annotation", - "enum": [ - "GRCH37", - "GRCH38" - ], + "enum": ["GRCH37", "GRCH38"], "default": "GRCH38" }, "variant_annotation_style": { "type": "string", "description": "Specify style of tool used for variant annotation - currently supported", - "enum": [ - "SNPEFF", - "VEP", - "ANNOVAR" - ], + "enum": ["SNPEFF", "VEP", "ANNOVAR"], "default": "SNPEFF" }, "variant_indel_filter": { @@ -570,4 +551,4 @@ "$ref": "#/definitions/generic_options" } ] -} \ No newline at end of file +} From c57e050f64b17a8bb58cc08c4aeed32c669af96a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 13:49:22 +0100 Subject: [PATCH 46/88] Fix: update aws*test.yml and .gitpod.yml --- .github/workflows/awsfulltest.yml | 2 -- .github/workflows/awstest.yml | 2 -- .gitpod.yml | 22 +++++++++++----------- 3 files changed, 11 insertions(+), 15 deletions(-) diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index e25f6358..778a5219 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -19,8 +19,6 @@ jobs: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} - pipeline: ${{ github.repository }} - revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 8513cec7..28ae2d93 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -17,8 +17,6 @@ jobs: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} - pipeline: ${{ github.repository }} - revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { diff --git a/.gitpod.yml b/.gitpod.yml index fce205c7..31d2875d 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -1,14 +1,14 @@ image: nfcore/gitpod:latest vscode: - extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files - # - cssho.vscode-svgviewer # SVG viewer - - davidanson.vscode-markdownlint # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - # - nextflow.nextflow # Nextflow syntax highlighting - - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code + extensions: # based on nf-core.nf-core-extensionpack + - codezombiech.gitignore # Language support for .gitignore files + # - cssho.vscode-svgviewer # SVG viewer + - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + # - nextflow.nextflow # Nextflow syntax highlighting + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code From 1d687e33be1130fd9ca37ed0feeffe058ba32990 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 13:50:20 +0100 Subject: [PATCH 47/88] Fix: tower action to v3 --- .github/workflows/awstest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 28ae2d93..29b1ee53 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: nf-core/tower-action@v2 + uses: nf-core/tower-action@v3 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} From 33b2f417d678d67c30239cc817388e9e7c2f06a8 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 13:51:28 +0100 Subject: [PATCH 48/88] Linting: ran prettier --- .gitpod.yml | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/.gitpod.yml b/.gitpod.yml index 31d2875d..5399f6f7 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -1,14 +1,14 @@ image: nfcore/gitpod:latest vscode: - extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files - # - cssho.vscode-svgviewer # SVG viewer - - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - # - nextflow.nextflow # Nextflow syntax highlighting - - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code + extensions: # based on nf-core.nf-core-extensionpack + - codezombiech.gitignore # Language support for .gitignore files + # - cssho.vscode-svgviewer # SVG viewer + - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code + - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed + - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files + - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar + - mechatroner.rainbow-csv # Highlight columns in csv files in different colors + # - nextflow.nextflow # Nextflow syntax highlighting + - oderwat.indent-rainbow # Highlight indentation level + - streetsidesoftware.code-spell-checker # Spelling checker for source code From b4471173bc04ad249210ccd2826449fbb3f78102 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Fri, 25 Mar 2022 15:59:39 +0100 Subject: [PATCH 49/88] Apply suggestions from code review Co-authored-by: Gisela Gabernet --- CHANGELOG.md | 2 +- README.md | 3 ++- docs/usage.md | 2 +- nextflow.config | 2 ++ 4 files changed, 6 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 86e7dcfa..9420f30d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,7 +4,7 @@ ### `Added` -- nf-core template update (version 2.3.1) +- nf-core template update (version 2.3.2) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data diff --git a/README.md b/README.md index a6c26e5e..8f3a785b 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_dark.png#gh-dark-mode-only) +# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22) @@ -61,6 +61,7 @@ On release, automated continuous integration tests run the pipeline on a full-si --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset + --outdir ./results ``` ## Documentation diff --git a/docs/usage.md b/docs/usage.md index 12918588..7f61d95f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -71,7 +71,7 @@ Note that the pipeline will create the following files in your working directory ```console work # Directory containing the nextflow working files - # Finished results in specified location (defined with --outdir) + # Finished results in specified location (defined with --outdir) .nextflow_log # Log file from Nextflow # Other nextflow hidden files, eg. history of pipeline runs and old logs. ``` diff --git a/nextflow.config b/nextflow.config index ab8528fa..50dd23f2 100644 --- a/nextflow.config +++ b/nextflow.config @@ -166,6 +166,8 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } +includeConfig 'conf/modules.config' + // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. From 17dce616b28305ff5f271010f17177aff230b272 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 25 Mar 2022 16:00:51 +0100 Subject: [PATCH 50/88] Fix: remove modules.config from L102 --- nextflow.config | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/nextflow.config b/nextflow.config index 50dd23f2..9e826caa 100644 --- a/nextflow.config +++ b/nextflow.config @@ -98,9 +98,6 @@ params { // Load base.config by default for all pipelines includeConfig 'conf/base.config' -// Load modules.config for DSL2 module specific options -includeConfig 'conf/modules.config' - // Load nf-core custom profiles from different Institutions try { includeConfig "${params.custom_config_base}/nfcore_custom.config" @@ -166,6 +163,7 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } +// Load modules.config for DSL2 module specific options includeConfig 'conf/modules.config' // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. From 3de8bffe6c40992c08f2d0f3d7d6469b3f936c92 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 13:54:38 +0200 Subject: [PATCH 51/88] Fix: prettier on output docs --- docs/output.md | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/docs/output.md b/docs/output.md index 27dc319b..3293647c 100644 --- a/docs/output.md +++ b/docs/output.md @@ -168,9 +168,9 @@ peptide allele prediction prediction_low prediction_high prediction_pe
    Output files -* `RT_prediction` - * `*id_RTpredicted.csv`: If `--predict_RT` is specified, the retention time found peptides are provided - * `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the retention time predicted neoepitopes are provided +- `RT_prediction` + - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the retention time found peptides are provided + - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the retention time predicted neoepitopes are provided
    @@ -195,10 +195,10 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ
    Output files -* `pipeline_info/` - * Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameters are used when running the pipeline. - * Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. +- `pipeline_info/` + - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. + - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameters are used when running the pipeline. + - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`.
    From 9b6a6a12432c711f6be7a93ea8e66ec5576e15b1 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 13:58:08 +0200 Subject: [PATCH 52/88] Update: Changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9657bd96..16f68801 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/dependency +## v2.3.0dev nfcore/mhcquant "White Gold Swallow" - 2022/mm/day ### `Added` From dca4997b3eeef92e615dbf7e227030b0c4c309d0 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 14:13:12 +0200 Subject: [PATCH 53/88] Update: linting.yml --- .github/workflows/linting.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 57d1afda..e9cf5de3 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - + - uses: actions/setup-node@v2 - name: Install editorconfig-checker From 0f38a52e9c3bc1d3a6b6de6dbd13e38284da9bf7 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 14:17:49 +0200 Subject: [PATCH 54/88] Increment the changelog --- CHANGELOG.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9feba9d3..4c9bf59d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,6 +7,9 @@ - nf-core template update (version 2.3.2) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data +- Removed the table of contents from usage.md +- [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation +- [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md ### `Fixed` @@ -31,7 +34,6 @@ - Error that was raised in generate_proteins_from_vcf - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) -- [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output docu ### `Deprecated` From 9a45f449a4aa5b6eae637eceb47225b222c79691 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 14:25:30 +0200 Subject: [PATCH 55/88] Update: changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a7164f36..32809d4f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,6 +10,7 @@ - Removed the table of contents from usage.md - [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation - [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md +- [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README ### `Fixed` @@ -34,7 +35,6 @@ - Error that was raised in generate_proteins_from_vcf - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) -- [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README ### `Deprecated` From a1635bb5e06b6f2aef5880a02158416f0fe95a6d Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 14:25:47 +0200 Subject: [PATCH 56/88] Fix prettier --- README.md | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/README.md b/README.md index f1014c16..24b5bcab 100644 --- a/README.md +++ b/README.md @@ -54,15 +54,15 @@ On release, automated continuous integration tests run the pipeline on a full-si 4. Start running your own analysis! - ```bash - nextflow run nf-core/mhcquant -profile test, \ - --input 'samples.tsv' \ - --fasta 'SWISSPROT_2020.fasta' \ - --allele_sheet 'alleles.tsv' \ - --predict_class_1 \ - --refine_fdr_on_predicted_subset \ - --outdir ./results - ``` + ```bash + nextflow run nf-core/mhcquant -profile test, \ + --input 'samples.tsv' \ + --fasta 'SWISSPROT_2020.fasta' \ + --allele_sheet 'alleles.tsv' \ + --predict_class_1 \ + --refine_fdr_on_predicted_subset \ + --outdir ./results + ``` ## Documentation From 9bc0e9a3c348b02fc9bd700683bed2186c2e7509 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 14:30:30 +0200 Subject: [PATCH 57/88] Update: changelog and prettier --- CHANGELOG.md | 1 + docs/usage.md | 1 - 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7a64bd01..f7376be5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,6 +9,7 @@ - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data - Removed the table of contents from usage.md - [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation +- [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md - [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md - [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README diff --git a/docs/usage.md b/docs/usage.md index a93a9c96..a812786e 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -31,7 +31,6 @@ The pipeline will auto-detect whether a sample is either a mzML or raw files usi A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. - ```tsv ID Sample Condition ReplicateFileName 1 WT A /path/to/MS/files/WT_A1.raw From bbfbb3120daf8edefef3534a02d43240fa4f58f5 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 29 Mar 2022 14:31:17 +0200 Subject: [PATCH 58/88] Update: changelog --- CHANGELOG.md | 1 - 1 file changed, 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index f7376be5..dc04a8f0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -36,7 +36,6 @@ - Error that was raised in generate_proteins_from_vcf - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) -- [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md ### `Deprecated` From d539812160229a27adc1f123f4e7370f6a0e216e Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 10:27:28 +0200 Subject: [PATCH 59/88] Docs: changed parameters --- CHANGELOG.md | 1 + nextflow_schema.json | 64 +++++++++++++++++++++++++++++--------------- 2 files changed, 44 insertions(+), 21 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 07e68c21..056349e4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,6 +9,7 @@ - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data - Removed the table of contents from usage.md - [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation +- [#195](https://github.com/nf-core/mhcquant/issues/195) Updated parameter documentation - [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md - [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md - [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README diff --git a/nextflow_schema.json b/nextflow_schema.json index 4dd081a3..e1d01764 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -61,9 +61,9 @@ "description": "Set depending on whether variants should be translated to proteins and included into your fasta for database search." }, "skip_decoy_generation": { - "type": "boolean", - "description": "Set depending on whether own decoy database should be used", - "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent to append variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "type": "boolean", + "description": "Add this parameter when you want to skip the generation of the decoy database, the consequence is that it prevents the generation of variants and FDR refinement", + "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } }, @@ -74,9 +74,9 @@ "default": "", "properties": { "pick_ms_levels": { - "type": "integer", - "default": 2, - "description": "If one ms level in the raw ms data is not centroided, specify the level here. (eg. 2)" + "type": "integer", + "default": 2, + "description": "Specify the MS levels for which the peak picking is applied (unless you use `--run_centroidisation`)." }, "run_centroidisation": { "type": "boolean", @@ -93,29 +93,29 @@ "peptide_min_length": { "type": "integer", "default": 8, - "description": "Specify the minimum length of peptides considered after processing" + "description": "Specify the minimum length of peptides to be considered after processing" }, "peptide_max_length": { "type": "integer", "default": 12, - "description": "Specify the maximum length of peptides considered after processing" + "description": "Specify the maximum length of peptides to be considered after processing" }, "fragment_mass_tolerance": { "type": "number", "default": 0.02, - "description": "Specify the fragment mass tolerance used for the comet database search.", + "description": "Specify the fragment mass tolerance to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment mass tolerance value of 0.02 is recommended. (See the Comet parameter documentation: eg. 0.02)" }, "precursor_mass_tolerance": { "type": "integer", "default": 5, - "description": "Specify the precursor mass tolerance used for the comet database search.", + "description": "Specify the precursor mass tolerance to be used for the comet database search.", "help_text": " For High-Resolution instruments a precursor mass tolerance value of 5ppm is recommended. (eg. 5)" }, "fragment_bin_offset": { "type": "integer", "default": 0, - "description": "Specify the fragment bin offset used for the comet database search.", + "description": "Specify the fragment bin offset to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment bin offset of 0 is recommended. (See the Comet parameter documentation: eg. 0)" }, "number_mods": { @@ -142,7 +142,15 @@ "type": "string", "default": "ALL", "description": "Specify which fragmentation method was used in the MS acquisition", - "enum": ["ALL", "CID", "ECD", "ETD", "PQD", "HCD", "IRMPD"] + "enum": [ + "ALL", + "CID", + "ECD", + "ETD", + "PQD", + "HCD", + "IRMPD" + ] }, "enzyme": { "type": "string", @@ -159,13 +167,13 @@ "fixed_mods": { "type": "string", "description": "Specify which fixed modifications should be applied to the database search", - "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications)" + "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" }, "variable_mods": { "type": "string", "default": "Oxidation (M)", "description": "Specify which variable modifications should be applied to the database search", - "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications)" + "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" }, "use_x_ions": { "type": "boolean", @@ -189,7 +197,7 @@ }, "remove_precursor_peak": { "type": "boolean", - "description": "Include precursor ions into the peptide spectrum matching", + "description": "Include if you want to remove all peaks around precursor m/z", "default": false }, "spectrum_batch_size": { @@ -300,28 +308,35 @@ "variant_reference": { "type": "string", "description": "Specify genomic reference used for variant annotation", - "enum": ["GRCH37", "GRCH38"], + "enum": [ + "GRCH37", + "GRCH38" + ], "default": "GRCH38" }, "variant_annotation_style": { "type": "string", "description": "Specify style of tool used for variant annotation - currently supported", - "enum": ["SNPEFF", "VEP", "ANNOVAR"], + "enum": [ + "SNPEFF", + "VEP", + "ANNOVAR" + ], "default": "SNPEFF" }, "variant_indel_filter": { "type": "boolean", - "description": "Specify whether insertions and deletions should not be considered for variant translation", + "description": "Set this option to not consider insertions and deletions for variant translation", "default": false }, "variant_frameshift_filter": { "type": "boolean", - "description": "Specify whether frameshifts should not be considered for variant translation", + "description": "Set this option to not consider frameshifts for variant translation", "default": false }, "variant_snp_filter": { "type": "boolean", - "description": "Specify whether snps should not be considered for variant translation" + "description": "Set this option to not consider snps for variant translation" } } }, @@ -446,7 +461,14 @@ "description": "Method used to save pipeline results to output directory.", "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", "fa_icon": "fas fa-copy", - "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], + "enum": [ + "symlink", + "rellink", + "link", + "copy", + "copyNoFollow", + "move" + ], "hidden": true }, "email_on_fail": { From 094ebfa65a8bd2b1b97c35ccdb809c5d2f76cebe Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 10:35:48 +0200 Subject: [PATCH 60/88] Prettier: update changelog and nextflow_schema.json --- CHANGELOG.md | 7 +++---- nextflow_schema.json | 42 ++++++++++-------------------------------- 2 files changed, 13 insertions(+), 36 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 056349e4..7e846b47 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,8 +11,8 @@ - [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation - [#195](https://github.com/nf-core/mhcquant/issues/195) Updated parameter documentation - [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md -- [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md - [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README +- [#188](https://github.com/nf-core/mhcquant/issues/188) Added reference links to README ### `Fixed` @@ -22,6 +22,8 @@ ### `Deprecated` +- [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md + ## v2.2.0 nfcore/mhcquant "Silver Titanium Ostrich" - 2022/01/14 ### `Added` @@ -30,7 +32,6 @@ - Adjustment of the README, including all contributors - Inclusion of the PSMs files (tsv format) per replicates in `results/PSMs` - Include check in WorkflowMhcquant, to determine if the allele and vcf sheet has been provided under specific circumstances -- [[#188](https://github.com/nf-core/mhcquant/issues/188)] Added reference links to README ### `Fixed` @@ -41,8 +42,6 @@ ### `Deprecated` -- [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md - ### `Dependencies` | Dependency | Old version | New version | diff --git a/nextflow_schema.json b/nextflow_schema.json index e1d01764..7f0c40f2 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -61,9 +61,9 @@ "description": "Set depending on whether variants should be translated to proteins and included into your fasta for database search." }, "skip_decoy_generation": { - "type": "boolean", - "description": "Add this parameter when you want to skip the generation of the decoy database, the consequence is that it prevents the generation of variants and FDR refinement", - "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "type": "boolean", + "description": "Add this parameter when you want to skip the generation of the decoy database, the consequence is that it prevents the generation of variants and FDR refinement", + "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } }, @@ -74,9 +74,9 @@ "default": "", "properties": { "pick_ms_levels": { - "type": "integer", - "default": 2, - "description": "Specify the MS levels for which the peak picking is applied (unless you use `--run_centroidisation`)." + "type": "integer", + "default": 2, + "description": "Specify the MS levels for which the peak picking is applied (unless you use `--run_centroidisation`)." }, "run_centroidisation": { "type": "boolean", @@ -142,15 +142,7 @@ "type": "string", "default": "ALL", "description": "Specify which fragmentation method was used in the MS acquisition", - "enum": [ - "ALL", - "CID", - "ECD", - "ETD", - "PQD", - "HCD", - "IRMPD" - ] + "enum": ["ALL", "CID", "ECD", "ETD", "PQD", "HCD", "IRMPD"] }, "enzyme": { "type": "string", @@ -308,20 +300,13 @@ "variant_reference": { "type": "string", "description": "Specify genomic reference used for variant annotation", - "enum": [ - "GRCH37", - "GRCH38" - ], + "enum": ["GRCH37", "GRCH38"], "default": "GRCH38" }, "variant_annotation_style": { "type": "string", "description": "Specify style of tool used for variant annotation - currently supported", - "enum": [ - "SNPEFF", - "VEP", - "ANNOVAR" - ], + "enum": ["SNPEFF", "VEP", "ANNOVAR"], "default": "SNPEFF" }, "variant_indel_filter": { @@ -461,14 +446,7 @@ "description": "Method used to save pipeline results to output directory.", "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", "fa_icon": "fas fa-copy", - "enum": [ - "symlink", - "rellink", - "link", - "copy", - "copyNoFollow", - "move" - ], + "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], "hidden": true }, "email_on_fail": { From 2a71455fa1c0df7cd52d3c1625ce6df64dd8fce3 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 10:41:44 +0200 Subject: [PATCH 61/88] Update: contributors in README --- README.md | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 80b89d23..b9c8f587 100644 --- a/README.md +++ b/README.md @@ -72,7 +72,19 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. -Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) - [Alexander Peltzer](https://github.com/apeltzer) - [Maxime Garcia](https://github.com/maxulysse) - [Gisela Gabernet](https://github.com/ggabernet) - [Leon Kuchenbecker](https://github.com/lkuchenb) - [Phil Ewels](https://github.com/ewels) - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) +Helpful contributors: + +- [Lukas Heumos](https://github.com/Zethson) +- [Alexander Peltzer](https://github.com/apeltzer) +- [Maxime Garcia](https://github.com/maxulysse) +- [Gisela Gabernet](https://github.com/ggabernet) +- [Susanne Jodoin](https://github.com/SusiJo) +- [Oskar Wacker](https://github.com/WackerO) +- [Leon Kuchenbecker](https://github.com/lkuchenb) +- [Phil Ewels](https://github.com/ewels) +- [Christian Fufezan](https://github.com/fu) +- [Sven Fillinger](https://github.com/sven1103) +- [Kevin Menden](https://github.com/KevinMenden) ## Contributions and Support From edf3ffea2bb764181f226ba36eed971e0a91ee8a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 10:53:27 +0200 Subject: [PATCH 62/88] Fix: resolve issue with comma --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index eddbfe95..9c59e341 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -190,7 +190,7 @@ }, "remove_precursor_peak": { "type": "boolean", - "description": "Include if you want to remove all peaks around precursor m/z" + "description": "Include if you want to remove all peaks around precursor m/z", "default": false }, "spectrum_batch_size": { From e33a0c953367307fbb8e35464f6eaa6c4cb92fdd Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 30 Mar 2022 11:04:44 +0200 Subject: [PATCH 63/88] Revert "Params doc" --- CHANGELOG.md | 12 +----------- README.md | 40 ++++++++++++++-------------------------- docs/output.md | 16 ++++++++-------- docs/usage.md | 38 +++++++++++++++++++------------------- nextflow_schema.json | 28 ++++++++++++++-------------- 5 files changed, 56 insertions(+), 78 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7e846b47..9420f30d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,18 +1,12 @@ # nf-core/mhcquant: Changelog -## v2.3.0dev nfcore/mhcquant "White Gold Swallow" - 2022/mm/day +## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/dependency ### `Added` - nf-core template update (version 2.3.2) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data -- Removed the table of contents from usage.md -- [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation -- [#195](https://github.com/nf-core/mhcquant/issues/195) Updated parameter documentation -- [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md -- [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README -- [#188](https://github.com/nf-core/mhcquant/issues/188) Added reference links to README ### `Fixed` @@ -22,8 +16,6 @@ ### `Deprecated` -- [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md - ## v2.2.0 nfcore/mhcquant "Silver Titanium Ostrich" - 2022/01/14 ### `Added` @@ -40,8 +32,6 @@ - Problems that were detected in predict_possible_class1_neoepitopes and predict_possible_class2_neoepitopes - Error that occurred in mhcnuggets_predictneoepitopesclass2 (faulty container set up) -### `Deprecated` - ### `Dependencies` | Dependency | Old version | New version | diff --git a/README.md b/README.md index b9c8f587..8f3a785b 100644 --- a/README.md +++ b/README.md @@ -55,12 +55,12 @@ On release, automated continuous integration tests run the pipeline on a full-si 4. Start running your own analysis! ```bash - nextflow run nf-core/mhcquant -profile test, \ - --input 'samples.tsv' \ - --fasta 'SWISSPROT_2020.fasta' \ - --allele_sheet 'alleles.tsv' \ - --predict_class_1 \ - --refine_fdr_on_predicted_subset \ + nextflow run nf-core/mhcquant -profile test, + --input 'samples.tsv' + --fasta 'SWISSPROT_2020.fasta' + --allele_sheet 'alleles.tsv' + --predict_class_1 + --refine_fdr_on_predicted_subset --outdir ./results ``` @@ -72,19 +72,7 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. -Helpful contributors: - -- [Lukas Heumos](https://github.com/Zethson) -- [Alexander Peltzer](https://github.com/apeltzer) -- [Maxime Garcia](https://github.com/maxulysse) -- [Gisela Gabernet](https://github.com/ggabernet) -- [Susanne Jodoin](https://github.com/SusiJo) -- [Oskar Wacker](https://github.com/WackerO) -- [Leon Kuchenbecker](https://github.com/lkuchenb) -- [Phil Ewels](https://github.com/ewels) -- [Christian Fufezan](https://github.com/fu) -- [Sven Fillinger](https://github.com/sven1103) -- [Kevin Menden](https://github.com/KevinMenden) +Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) - [Alexander Peltzer](https://github.com/apeltzer) - [Maxime Garcia](https://github.com/maxulysse) - [Gisela Gabernet](https://github.com/ggabernet) - [Leon Kuchenbecker](https://github.com/lkuchenb) - [Phil Ewels](https://github.com/ewels) - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) ## Contributions and Support @@ -116,26 +104,26 @@ In addition, references of tools and data used in this pipeline are as follows: > **Fred2 Immunoinformatics Toolbox** > -> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: [10.1093/bioinformatics/btw113](https://academic.oup.com/bioinformatics/article/32/13/2044/1743767) Epub 2016 Feb 26 +> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: 10.1093/bioinformatics/btw113. Epub 2016 Feb 26 > > **Comet Search Engine** > -> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: [10.1007/s13361-015-1179-x](https://pubs.acs.org/doi/10.1007/s13361-015-1179-x) Epub 2015 Jun 27. +> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: 10.1007/s13361-015-1179-x. Epub 2015 Jun 27. > > **Percolator** > -> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: [10.1038/nmeth1113](https://www.nature.com/articles/nmeth1113) Epub 2007 Oct 21. +> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: 10.1038/nmeth1113. Epub 2007 Oct 21. > > **Identification based RT Alignment** > -> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: [10.1021/pr300992u](https://pubs.acs.org/doi/10.1021/pr300992u) Epub 2013 Feb 22. +> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. > > **Targeted peptide quantification** > -> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: [10.1021/acs.jproteome.7b00248](https://pubs.acs.org/doi/10.1021/acs.jproteome.7b00248) Epub 2017 Jul 19. +> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: 10.1021/acs.jproteome.7b00248. Epub 2017 Jul 19. > > **MHC affinity prediction** > -> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: [10.1016/j.cels.2018.05.014](https://www.sciencedirect.com/science/article/pii/S2405471218302321) Epub 2018 Jun 27. +> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. > -> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: [10.1158/2326-6066.CIR-19-0464](https://aacrjournals.org/cancerimmunolres/article/8/3/396/469597/High-Throughput-Prediction-of-MHC-Class-I-and-II) Epub 2019 Dec 23. +> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. diff --git a/docs/output.md b/docs/output.md index 3293647c..23a93055 100644 --- a/docs/output.md +++ b/docs/output.md @@ -79,7 +79,7 @@ The output mzTab contains many columns annotating the most important information PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] ``` -Most important to know is that in this format we annotated the q-value of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. +Most important to know that in this format we annotated the q-value of each peptide identification in the `best_seach_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. [mzTab](http://www.psidev.info/mztab) is a light-weight format to report mass spectrometry search results. It provides all important information about identified peptide hits and is compatible with the PRIDE Archive - proteomics data repository. ## VCF @@ -112,7 +112,7 @@ These CSV files list all of the theoretically possible neoepitope sequences from -This CSV lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions. +This CSV which lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions The format is as follows: ```bash @@ -133,7 +133,7 @@ peptide sequence geneID -This CSV file contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf. +This CSV fils contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf The format is shown below ```bash @@ -156,21 +156,21 @@ Sequence Antigen ID Variants -This folder contains the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences +This folder containing the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences The prediction outputs are comma-separated table (CSV) for each allele, listing each peptide sequence and its corresponding predicted affinity scores: ```bash peptide allele prediction prediction_low prediction_high prediction_percentile ``` -## Retention time prediction +## Rotation time prediction
    Output files - `RT_prediction` - - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the retention time found peptides are provided - - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the retention time predicted neoepitopes are provided + - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided + - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided
    @@ -197,7 +197,7 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ - `pipeline_info/` - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameters are used when running the pipeline. + - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. diff --git a/docs/usage.md b/docs/usage.md index a812786e..7f61d95f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -17,11 +17,11 @@ You will need to create a samplesheet with information about the samples you wou The `sample` identifiers have to be the same when you have multiple runs. The `Condition` identifiers can be used to further distinguish the sample groups. Below is an example for the same sample sequenced across 3 lanes: -```tsv -ID Sample Condition ReplicateFileName -1 WT A /path/to/MS/files/WT_A1.raw -2 WT A /path/to/MS/files/WT_A2.raw -3 WT A /path/to/MS/files/WT_A3.raw +```console +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw ``` @@ -31,20 +31,20 @@ The pipeline will auto-detect whether a sample is either a mzML or raw files usi A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. -```tsv -ID Sample Condition ReplicateFileName -1 WT A /path/to/MS/files/WT_A1.raw -2 WT A /path/to/MS/files/WT_A2.raw -3 WT A /path/to/MS/files/WT_A3.raw -4 WT B /path/to/MS/files/WT_B1.raw -5 WT B /path/to/MS/files/WT_B2.raw -6 WT B /path/to/MS/files/WT_B3.raw -7 KO A /path/to/MS/files/KO_A1.raw -8 KO A /path/to/MS/files/KO_A2.raw -9 KO A /path/to/MS/files/KO_A3.raw -10 KO B /path/to/MS/files/KO_B1.raw -11 KO B /path/to/MS/files/KO_B2.raw -12 KO B /path/to/MS/files/KO_B3.raw +```console +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw +4 WT B /path/to/MS/files/WT_B1.raw +5 WT B /path/to/MS/files/WT_B2.raw +6 WT B /path/to/MS/files/WT_B3.raw +7 KO A /path/to/MS/files/KO_A1.raw +8 KO A /path/to/MS/files/KO_A2.raw +9 KO A /path/to/MS/files/KO_A3.raw +10 KO B /path/to/MS/files/KO_B1.raw +11 KO B /path/to/MS/files/KO_B2.raw +12 KO B /path/to/MS/files/KO_B3.raw ``` diff --git a/nextflow_schema.json b/nextflow_schema.json index 7f0c40f2..4dd081a3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -62,8 +62,8 @@ }, "skip_decoy_generation": { "type": "boolean", - "description": "Add this parameter when you want to skip the generation of the decoy database, the consequence is that it prevents the generation of variants and FDR refinement", - "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "description": "Set depending on whether own decoy database should be used", + "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent to append variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } }, @@ -76,7 +76,7 @@ "pick_ms_levels": { "type": "integer", "default": 2, - "description": "Specify the MS levels for which the peak picking is applied (unless you use `--run_centroidisation`)." + "description": "If one ms level in the raw ms data is not centroided, specify the level here. (eg. 2)" }, "run_centroidisation": { "type": "boolean", @@ -93,29 +93,29 @@ "peptide_min_length": { "type": "integer", "default": 8, - "description": "Specify the minimum length of peptides to be considered after processing" + "description": "Specify the minimum length of peptides considered after processing" }, "peptide_max_length": { "type": "integer", "default": 12, - "description": "Specify the maximum length of peptides to be considered after processing" + "description": "Specify the maximum length of peptides considered after processing" }, "fragment_mass_tolerance": { "type": "number", "default": 0.02, - "description": "Specify the fragment mass tolerance to be used for the comet database search.", + "description": "Specify the fragment mass tolerance used for the comet database search.", "help_text": "For High-Resolution instruments a fragment mass tolerance value of 0.02 is recommended. (See the Comet parameter documentation: eg. 0.02)" }, "precursor_mass_tolerance": { "type": "integer", "default": 5, - "description": "Specify the precursor mass tolerance to be used for the comet database search.", + "description": "Specify the precursor mass tolerance used for the comet database search.", "help_text": " For High-Resolution instruments a precursor mass tolerance value of 5ppm is recommended. (eg. 5)" }, "fragment_bin_offset": { "type": "integer", "default": 0, - "description": "Specify the fragment bin offset to be used for the comet database search.", + "description": "Specify the fragment bin offset used for the comet database search.", "help_text": "For High-Resolution instruments a fragment bin offset of 0 is recommended. (See the Comet parameter documentation: eg. 0)" }, "number_mods": { @@ -159,13 +159,13 @@ "fixed_mods": { "type": "string", "description": "Specify which fixed modifications should be applied to the database search", - "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" + "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications)" }, "variable_mods": { "type": "string", "default": "Oxidation (M)", "description": "Specify which variable modifications should be applied to the database search", - "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" + "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications)" }, "use_x_ions": { "type": "boolean", @@ -189,7 +189,7 @@ }, "remove_precursor_peak": { "type": "boolean", - "description": "Include if you want to remove all peaks around precursor m/z", + "description": "Include precursor ions into the peptide spectrum matching", "default": false }, "spectrum_batch_size": { @@ -311,17 +311,17 @@ }, "variant_indel_filter": { "type": "boolean", - "description": "Set this option to not consider insertions and deletions for variant translation", + "description": "Specify whether insertions and deletions should not be considered for variant translation", "default": false }, "variant_frameshift_filter": { "type": "boolean", - "description": "Set this option to not consider frameshifts for variant translation", + "description": "Specify whether frameshifts should not be considered for variant translation", "default": false }, "variant_snp_filter": { "type": "boolean", - "description": "Set this option to not consider snps for variant translation" + "description": "Specify whether snps should not be considered for variant translation" } } }, From 42c196076f5658528c919b9365069ceb871e9593 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 11:06:29 +0200 Subject: [PATCH 64/88] Update: README --- README.md | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 80b89d23..b9c8f587 100644 --- a/README.md +++ b/README.md @@ -72,7 +72,19 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. -Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) - [Alexander Peltzer](https://github.com/apeltzer) - [Maxime Garcia](https://github.com/maxulysse) - [Gisela Gabernet](https://github.com/ggabernet) - [Leon Kuchenbecker](https://github.com/lkuchenb) - [Phil Ewels](https://github.com/ewels) - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) +Helpful contributors: + +- [Lukas Heumos](https://github.com/Zethson) +- [Alexander Peltzer](https://github.com/apeltzer) +- [Maxime Garcia](https://github.com/maxulysse) +- [Gisela Gabernet](https://github.com/ggabernet) +- [Susanne Jodoin](https://github.com/SusiJo) +- [Oskar Wacker](https://github.com/WackerO) +- [Leon Kuchenbecker](https://github.com/lkuchenb) +- [Phil Ewels](https://github.com/ewels) +- [Christian Fufezan](https://github.com/fu) +- [Sven Fillinger](https://github.com/sven1103) +- [Kevin Menden](https://github.com/KevinMenden) ## Contributions and Support From 90478ce15dfa9c35fa9733269f6a5cfc7320cd02 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 11:38:29 +0200 Subject: [PATCH 65/88] Update: CHANGELOG properly --- CHANGELOG.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b3861deb..bbd01fde 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,9 +7,6 @@ - nf-core template update (version 2.3.2) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data -- Removed the table of contents from usage.md -- [#200](https://github.com/nf-core/mhcquant/pull/200) fixes some typos and stuff in the output documentation -- [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md - [#195](https://github.com/nf-core/mhcquant/issues/195) Updated parameter documentation - [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README - [#188](https://github.com/nf-core/mhcquant/issues/188) Added reference links to README @@ -17,6 +14,9 @@ ### `Fixed` - Typo in previous release date +- [#199](https://github.com/nf-core/mhcquant/issues/199) Fixes some typos and stuff in the output documentation +- [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md +- [#184](https://github.com/nf-core/mhcquant/issues/184) Fix parsing for VEP annotated VCF files ### `Dependencies` From 59efca790fec1c0ffa9da05755011b7d3ecde310 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 30 Mar 2022 12:23:16 +0200 Subject: [PATCH 66/88] Update README.md --- README.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index fe411903..6dcfd7f4 100644 --- a/README.md +++ b/README.md @@ -55,12 +55,12 @@ On release, automated continuous integration tests run the pipeline on a full-si 4. Start running your own analysis! ```bash - nextflow run nf-core/mhcquant -profile test, - --input 'samples.tsv' - --fasta 'SWISSPROT_2020.fasta' - --allele_sheet 'alleles.tsv' - --predict_class_1 - --refine_fdr_on_predicted_subset + nextflow run nf-core/mhcquant -profile test, \ + --input 'samples.tsv' \ + --fasta 'SWISSPROT_2020.fasta' \ + --allele_sheet 'alleles.tsv' \ + --predict_class_1 \ + --refine_fdr_on_predicted_subset \ --outdir ./results ``` From 91864d8db37b340ae4f53d86faf5714d9208073a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 30 Mar 2022 12:24:08 +0200 Subject: [PATCH 67/88] Update output.md --- docs/output.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/output.md b/docs/output.md index 23a93055..a3b910ad 100644 --- a/docs/output.md +++ b/docs/output.md @@ -133,7 +133,7 @@ peptide sequence geneID -This CSV fils contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf +This CSV file contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf The format is shown below ```bash From 10cc16c568fa56f82ec755b864253e2800ed5655 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 30 Mar 2022 12:24:31 +0200 Subject: [PATCH 68/88] Update CHANGELOG.md --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index bbd01fde..f55f8ded 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/dependency +## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/day ### `Added` From ac926982ce167224a8181034cb805bd01126d64f Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 30 Mar 2022 12:25:29 +0200 Subject: [PATCH 69/88] Update usage.md --- docs/usage.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 7f61d95f..25eb8736 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -17,7 +17,7 @@ You will need to create a samplesheet with information about the samples you wou The `sample` identifiers have to be the same when you have multiple runs. The `Condition` identifiers can be used to further distinguish the sample groups. Below is an example for the same sample sequenced across 3 lanes: -```console +```tsv ID Sample Condition ReplicateFileName 1 WT A /path/to/MS/files/WT_A1.raw 2 WT A /path/to/MS/files/WT_A2.raw @@ -31,7 +31,7 @@ The pipeline will auto-detect whether a sample is either a mzML or raw files usi A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. -```console +```tsv ID Sample Condition ReplicateFileName 1 WT A /path/to/MS/files/WT_A1.raw 2 WT A /path/to/MS/files/WT_A2.raw From 9e9c8b0e0c5204b50afb4b4d16df548201c32d66 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 12:40:37 +0200 Subject: [PATCH 70/88] Update: README --- README.md | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 80b89d23..b650f1c3 100644 --- a/README.md +++ b/README.md @@ -72,7 +72,19 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. -Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) - [Alexander Peltzer](https://github.com/apeltzer) - [Maxime Garcia](https://github.com/maxulysse) - [Gisela Gabernet](https://github.com/ggabernet) - [Leon Kuchenbecker](https://github.com/lkuchenb) - [Phil Ewels](https://github.com/ewels) - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) +Helpful contributors: + +- [Lukas Heumos](https://github.com/Zethson) +- [Alexander Peltzer](https://github.com/apeltzer) +- [Maxime Garcia](https://github.com/maxulysse) +- [Gisela Gabernet](https://github.com/ggabernet) +- [Susanne Jodoin](https://github.com/SusiJo) +- [Oskar Wacker](https://github.com/WackerO) +- [Leon Kuchenbecker](https://github.com/lkuchenb) +- [Phil Ewels](https://github.com/ewels) +- [Christian Fufezan](https://github.com/fu) +- [Sven Fillinger](https://github.com/sven1103) +- [Kevin Menden](https://github.com/KevinMenden) ## Contributions and Support From b77b80ccec6c3cd3ec8bf55afa8ba6f3d897e781 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 30 Mar 2022 12:42:09 +0200 Subject: [PATCH 71/88] Update: README --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b650f1c3..b9c8f587 100644 --- a/README.md +++ b/README.md @@ -72,7 +72,7 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. -Helpful contributors: +Helpful contributors: - [Lukas Heumos](https://github.com/Zethson) - [Alexander Peltzer](https://github.com/apeltzer) From 466c7a3a7db1b6da13cff5c67eb872641d346a72 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Wed, 30 Mar 2022 13:00:22 +0200 Subject: [PATCH 72/88] Update the conflicting information --- README.md | 14 +++++++------- docs/output.md | 16 ++++++++-------- docs/usage.md | 34 +++++++++++++++++----------------- 3 files changed, 32 insertions(+), 32 deletions(-) diff --git a/README.md b/README.md index 6dcfd7f4..9a6ff9c8 100644 --- a/README.md +++ b/README.md @@ -116,26 +116,26 @@ In addition, references of tools and data used in this pipeline are as follows: > **Fred2 Immunoinformatics Toolbox** > -> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: 10.1093/bioinformatics/btw113. Epub 2016 Feb 26 +> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: [10.1093/bioinformatics/btw113](https://academic.oup.com/bioinformatics/article/32/13/2044/1743767). Epub 2016 Feb 26 > > **Comet Search Engine** > -> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: 10.1007/s13361-015-1179-x. Epub 2015 Jun 27. +> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: [10.1007/s13361-015-1179-x](https://pubs.acs.org/doi/10.1007/s13361-015-1179-x). Epub 2015 Jun 27. > > **Percolator** > -> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: 10.1038/nmeth1113. Epub 2007 Oct 21. +> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: [10.1038/nmeth1113](https://www.nature.com/articles/nmeth1113). Epub 2007 Oct 21. > > **Identification based RT Alignment** > -> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. +> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: [10.1021/pr300992u](https://pubs.acs.org/doi/10.1021/pr300992u). Epub 2013 Feb 22. > > **Targeted peptide quantification** > -> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: 10.1021/acs.jproteome.7b00248. Epub 2017 Jul 19. +> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: [10.1021/acs.jproteome.7b00248](https://pubs.acs.org/doi/10.1021/acs.jproteome.7b00248). Epub 2017 Jul 19. > > **MHC affinity prediction** > -> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. +> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: [10.1016/j.cels.2018.05.014](https://www.sciencedirect.com/science/article/pii/S2405471218302321). Epub 2018 Jun 27. > -> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. +> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: [10.1158/2326-6066.CIR-19-0464](https://aacrjournals.org/cancerimmunolres/article/8/3/396/469597/High-Throughput-Prediction-of-MHC-Class-I-and-II). Epub 2019 Dec 23. diff --git a/docs/output.md b/docs/output.md index a3b910ad..3293647c 100644 --- a/docs/output.md +++ b/docs/output.md @@ -79,7 +79,7 @@ The output mzTab contains many columns annotating the most important information PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] ``` -Most important to know that in this format we annotated the q-value of each peptide identification in the `best_seach_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. +Most important to know is that in this format we annotated the q-value of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. [mzTab](http://www.psidev.info/mztab) is a light-weight format to report mass spectrometry search results. It provides all important information about identified peptide hits and is compatible with the PRIDE Archive - proteomics data repository. ## VCF @@ -112,7 +112,7 @@ These CSV files list all of the theoretically possible neoepitope sequences from -This CSV which lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions +This CSV lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions. The format is as follows: ```bash @@ -133,7 +133,7 @@ peptide sequence geneID -This CSV file contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf +This CSV file contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf. The format is shown below ```bash @@ -156,21 +156,21 @@ Sequence Antigen ID Variants -This folder containing the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences +This folder contains the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences The prediction outputs are comma-separated table (CSV) for each allele, listing each peptide sequence and its corresponding predicted affinity scores: ```bash peptide allele prediction prediction_low prediction_high prediction_percentile ``` -## Rotation time prediction +## Retention time prediction
    Output files - `RT_prediction` - - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided - - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided + - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the retention time found peptides are provided + - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the retention time predicted neoepitopes are provided
    @@ -197,7 +197,7 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ - `pipeline_info/` - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. - - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameter's are used when running the pipeline. + - Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.yml`. The `pipeline_report*` files will only be present if the `--email` / `--email_on_fail` parameters are used when running the pipeline. - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. diff --git a/docs/usage.md b/docs/usage.md index 25eb8736..a5f44fc7 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -18,10 +18,10 @@ The `sample` identifiers have to be the same when you have multiple runs. The `C Below is an example for the same sample sequenced across 3 lanes: ```tsv -ID Sample Condition ReplicateFileName -1 WT A /path/to/MS/files/WT_A1.raw -2 WT A /path/to/MS/files/WT_A2.raw -3 WT A /path/to/MS/files/WT_A3.raw +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw ``` @@ -32,19 +32,19 @@ The pipeline will auto-detect whether a sample is either a mzML or raw files usi A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. ```tsv -ID Sample Condition ReplicateFileName -1 WT A /path/to/MS/files/WT_A1.raw -2 WT A /path/to/MS/files/WT_A2.raw -3 WT A /path/to/MS/files/WT_A3.raw -4 WT B /path/to/MS/files/WT_B1.raw -5 WT B /path/to/MS/files/WT_B2.raw -6 WT B /path/to/MS/files/WT_B3.raw -7 KO A /path/to/MS/files/KO_A1.raw -8 KO A /path/to/MS/files/KO_A2.raw -9 KO A /path/to/MS/files/KO_A3.raw -10 KO B /path/to/MS/files/KO_B1.raw -11 KO B /path/to/MS/files/KO_B2.raw -12 KO B /path/to/MS/files/KO_B3.raw +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw +4 WT B /path/to/MS/files/WT_B1.raw +5 WT B /path/to/MS/files/WT_B2.raw +6 WT B /path/to/MS/files/WT_B3.raw +7 KO A /path/to/MS/files/KO_A1.raw +8 KO A /path/to/MS/files/KO_A2.raw +9 KO A /path/to/MS/files/KO_A3.raw +10 KO B /path/to/MS/files/KO_B1.raw +11 KO B /path/to/MS/files/KO_B2.raw +12 KO B /path/to/MS/files/KO_B3.raw ``` From 24765b2b14dc59455e0a389ba88e0d00caf71928 Mon Sep 17 00:00:00 2001 From: SusiJo Date: Thu, 31 Mar 2022 11:15:08 +0200 Subject: [PATCH 73/88] uploaded new workflow picture --- CHANGELOG.md | 1 + README.md | 2 +- assets/MHCquant_scheme.png | Bin 274254 -> 0 bytes assets/mhcquant_web.png | Bin 0 -> 1048862 bytes 4 files changed, 2 insertions(+), 1 deletion(-) delete mode 100644 assets/MHCquant_scheme.png create mode 100644 assets/mhcquant_web.png diff --git a/CHANGELOG.md b/CHANGELOG.md index f55f8ded..057ac783 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,7 @@ ### `Added` +- [#206](https://github.com/nf-core/mhcquant/issues/206) Updated the workflow picture - nf-core template update (version 2.3.2) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data diff --git a/README.md b/README.md index 9a6ff9c8..ab4993e7 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ On release, automated continuous integration tests run the pipeline on a full-si 1. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) -![overview](assets/MHCquant_scheme.png) +![overview](assets/mhcquant_web.png) (This chart was created with the help of [Lucidchart](https://www.lucidchart.com)) ## Quick Start diff --git a/assets/MHCquant_scheme.png b/assets/MHCquant_scheme.png deleted file mode 100644 index 7448a95ce355f1f63b02e0c5f4e810ef5245b603..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 274254 zcmeFYWmH^U(=FN%5-hkTNE&x{3vR*P-QC@TL-6447Tn!}1P$))Zb5_G&GSBX?)~2L z>;5|9WHjBK-FsP8ty#0G)((}G7Da%24+jE)5X8lVIWkR+ZIaLCRULxfngay94)Ia z21Ds=DCbv~Mfe#*4W+8=b#!l#mKv0YkE*QPOz&recs6m67SCzhOOi^2awj4h+@qs=`zYh)f~PLn zq)&BuL=k~y?xp7&C}5OU zsVx1XfPqWf5E_0SoCfKO8b5+r_$rGqJUqEyJlI?D6Tu>E6C}YF=72Wt$5i+`rY(l~ zc_whFxu0sdXPSAniFFQ1-Q0^_0*2}| zBd4J>6jB4qEr;%@0rG+O(G_rw_8#we*Chluf{%D@iJvNseIY=fwyR%tgAe&xF^z?T zkoMaqp!lf=Dz8n`z=;@z*x~lQO!`3&xizk_opXA|;oA;BEW`4X&)Wq*vYoqq)5{#W 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Date: Thu, 31 Mar 2022 11:17:24 +0200 Subject: [PATCH 74/88] removed lucidart statement --- README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/README.md b/README.md index ab4993e7..5c5f1b00 100644 --- a/README.md +++ b/README.md @@ -31,7 +31,6 @@ On release, automated continuous integration tests run the pipeline on a full-si 1. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) ![overview](assets/mhcquant_web.png) -(This chart was created with the help of [Lucidchart](https://www.lucidchart.com)) ## Quick Start From 4a56ef07469a923ffc127ed575ef44f3a82ec8a7 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 31 Mar 2022 16:01:17 +0200 Subject: [PATCH 75/88] Docs: Add pripeline Summary and increment documentation --- README.md | 61 ++++++++++++++++++++++++++++++++++++++++++++++++++----- 1 file changed, 56 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 5c5f1b00..16ef911f 100644 --- a/README.md +++ b/README.md @@ -26,10 +26,6 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool On release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources. The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/mhcquant/results). -## Pipeline summary - -1. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) - ![overview](assets/mhcquant_web.png) ## Quick Start @@ -63,9 +59,64 @@ On release, automated continuous integration tests run the pipeline on a full-si --outdir ./results ``` +## Pipeline summary + +### Default Steps + +By default the pipeline currently performs the following + +### Additional Steps + +Additional functionality contained by the pipeline currently includes: + +#### Input + +- Inclusion of proteins in the reference database (`mhcnuggets`, `mhcflurry`, `fred2`) +- Creation of a decoy database (`DecoyDatabase`) +- Conversion of raw to mzML files (`ThermoRawFileParser`) +- Executing the peak picking with high_res algorithm (`PeakPickerHiRes`) + +#### Prequantification + +- Compute alignment retention transformations (`MapAlignerIdentification`) +- Align the different retention files of the replicates (`MapRTTransformer`) + +#### Refine FDR + +- Export filtered mzML content as results (`MzTabExporter`) +- Predict psm results using mhcflurry to shrink search space (`mhcflurry`) +- Run Percolator (`PercolatorAdapter`) + +#### Post-quantification + +- Quantify identifications using targeted feature extraction (`FeatureFinderIdentification`) +- Link extracted features (`FeatureLinkerUnlabeledKD`) +- Resolve conflicting ids matching to the same feature (`IDConflictResolver`) +- Writes the content to generate PSMs files (`TextExporter`) + +#### Prediction of HLA class 1 peptides + +- Predict peptides (`mhcnuggets`, `mhcflurry`, `fred2`) +- Predict possible neoepitopes - when an vcf files is provided (`mhcnuggets`, `mhcflurry`, `fred2`) +- Predict neoepitopes based on the peptide hits (`mhcnuggets`, `mhcflurry`, `fred2`) +- Resolve found neoepitopes (`mhcnuggets`, `mhcflurry`, `fred2`) + +#### Prediction retention time + +- Train Retention Times Predictor (`RTModel`) +- Retention Times Predictor Found Peptides and neoepitopes (`RTPredict`) + ## Documentation -The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage](https://nf-co.re/mhcquant/usage), [parameters](https://nf-co.re/mhcquant/parameters) and [output](https://nf-co.re/mhcquant/output). +The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage](https://nf-co.re/mhcquant/usage), [parameters](https://nf-co.re/mhcquant/parameters) and [output](https://nf-co.re/mhcquant/output + +1. [Nextflow installation](https://nf-co.re/usage/installation) +2. Pipeline configuration + - [Pipeline installation](https://nf-co.re/usage/local_installation) + - [Adding your own system config](https://nf-co.re/usage/adding_own_config) +3. [Running the pipeline](https://nf-co.re/mhcquant/docs/usage.md) + - This includes tutorials, FAQs, and troubleshooting instructions +4. [Output and how to interpret the results](https://nf-co.re/mhcquant/docs/output.md) ## Credits From a49db3c87d056adffd150e634b55c65b1d3ed46f Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 31 Mar 2022 16:02:18 +0200 Subject: [PATCH 76/88] Docs: Fix typo --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 16ef911f..b044aea8 100644 --- a/README.md +++ b/README.md @@ -108,7 +108,7 @@ Additional functionality contained by the pipeline currently includes: ## Documentation -The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage](https://nf-co.re/mhcquant/usage), [parameters](https://nf-co.re/mhcquant/parameters) and [output](https://nf-co.re/mhcquant/output +The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage](https://nf-co.re/mhcquant/usage), [parameters](https://nf-co.re/mhcquant/parameters) and [output](https://nf-co.re/mhcquant/output). 1. [Nextflow installation](https://nf-co.re/usage/installation) 2. Pipeline configuration From 2ec63b6ecfa2797fc0d622052d11c2172a9e8646 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 31 Mar 2022 16:05:11 +0200 Subject: [PATCH 77/88] Update: changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 057ac783..6f2acdbc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ - nf-core template update (version 2.3.2) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data +- Included `pipeline summary` and increment the `documentation` paragraph - [#195](https://github.com/nf-core/mhcquant/issues/195) Updated parameter documentation - [#189](https://github.com/nf-core/mhcquant/issues/189) Added backslashes in Quick Start in README - [#188](https://github.com/nf-core/mhcquant/issues/188) Added reference links to README From 43689e7f58536a5f991d922d30100bf14c24f373 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 1 Apr 2022 11:01:45 +0200 Subject: [PATCH 78/88] Update: README - inclusion of the default steps in the pipeline summary --- README.md | 30 ++++++++++++++++++++---------- 1 file changed, 20 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index b044aea8..c8936c4d 100644 --- a/README.md +++ b/README.md @@ -65,6 +65,16 @@ On release, automated continuous integration tests run the pipeline on a full-si By default the pipeline currently performs the following +- Identification of peptides in the MS/MS spectra using comet (`CometAdapter`) +- Refreshes the protein references for all peptide hits and adds target/decoy information (`PeptideIndexer`) +- Estimates the false discovery rate on peptide and protein level (`FalseDiscoveryRate`) +- Filters peptide/protein identification results on ID based alignment (`IDFilter`) +- Converts XML format to text files (`TextExporter`) +- Merges several idXML files into one idXML file (`IDMerger`) +- Extract PSM features for Percolator (`PSMFeatureExtractor`) +- Facilitates the input to, the call of and output integration of Percolator (`PercolatorAdapter`) +- Filters peptide/protein identification result (`IDFilter`) + ### Additional Steps Additional functionality contained by the pipeline currently includes: @@ -72,27 +82,27 @@ Additional functionality contained by the pipeline currently includes: #### Input - Inclusion of proteins in the reference database (`mhcnuggets`, `mhcflurry`, `fred2`) -- Creation of a decoy database (`DecoyDatabase`) +- Create a decoy peptide database from standard FASTA databases (`DecoyDatabase`) - Conversion of raw to mzML files (`ThermoRawFileParser`) - Executing the peak picking with high_res algorithm (`PeakPickerHiRes`) #### Prequantification -- Compute alignment retention transformations (`MapAlignerIdentification`) -- Align the different retention files of the replicates (`MapRTTransformer`) +- Corrects retention time distortions between maps, using information from peptides identified in different maps (`MapAlignerIdentification`) +- Applies retention time transformations to maps (`MapRTTransformer`) #### Refine FDR -- Export filtered mzML content as results (`MzTabExporter`) +- This application converts several OpenMS XML formats to mzTab. (`MzTabExporter`) - Predict psm results using mhcflurry to shrink search space (`mhcflurry`) -- Run Percolator (`PercolatorAdapter`) +- Facilitates the input to, the call of and output integration of Percolator (`PercolatorAdapter`) #### Post-quantification -- Quantify identifications using targeted feature extraction (`FeatureFinderIdentification`) -- Link extracted features (`FeatureLinkerUnlabeledKD`) -- Resolve conflicting ids matching to the same feature (`IDConflictResolver`) -- Writes the content to generate PSMs files (`TextExporter`) +- Detects features in MS1 data based on peptide identifications (`FeatureFinderIdentification`) +- Group corresponding features across labelfree experiments (`FeatureLinkerUnlabeledKD`) +- Resolves ambiguous annotations of features with peptide identifications (`IDConflictResolver`) +- Converts XML format to text files (`TextExporter`) #### Prediction of HLA class 1 peptides @@ -103,7 +113,7 @@ Additional functionality contained by the pipeline currently includes: #### Prediction retention time -- Train Retention Times Predictor (`RTModel`) +- Used to train a model for peptide retention time prediction or peptide separation prediction (`RTModel`) - Retention Times Predictor Found Peptides and neoepitopes (`RTPredict`) ## Documentation From daa53a746dd08564fbdbef99b873bbfdba0b2854 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 4 Apr 2022 17:33:33 +0200 Subject: [PATCH 79/88] Fix: prettier --- docs/output.md | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/docs/output.md b/docs/output.md index 1873d36d..248ec1f1 100644 --- a/docs/output.md +++ b/docs/output.md @@ -9,8 +9,11 @@ The directories listed below will be created in the results directory after the ## General <<<<<<< HEAD + ### Quantification + ======= + ## Pipeline overview The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: @@ -20,18 +23,19 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d - [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution ### FastQC ->>>>>>> upstream/TEMPLATE + +> > > > > > > upstream/TEMPLATE
    Output files <<<<<<< HEAD -- `*.tsv` : If `--skip_quantification` is not specified. -======= + +- # `*.tsv` : If `--skip_quantification` is not specified. - `fastqc/` - `*_fastqc.html`: FastQC report containing quality metrics. - `*_fastqc.zip`: Zip archive containing the FastQC report, tab-delimited data file and plot images. ->>>>>>> upstream/TEMPLATE + > > > > > > > upstream/TEMPLATE
    From b9193133c6864e0173ce3906b713bbceb1954746 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 4 Apr 2022 17:36:22 +0200 Subject: [PATCH 80/88] Remove: fastqc module --- modules/nf-core/modules/fastqc/main.nf | 47 ---------------------- modules/nf-core/modules/fastqc/meta.yml | 52 ------------------------- 2 files changed, 99 deletions(-) delete mode 100644 modules/nf-core/modules/fastqc/main.nf delete mode 100644 modules/nf-core/modules/fastqc/meta.yml diff --git a/modules/nf-core/modules/fastqc/main.nf b/modules/nf-core/modules/fastqc/main.nf deleted file mode 100644 index ed6b8c50..00000000 --- a/modules/nf-core/modules/fastqc/main.nf +++ /dev/null @@ -1,47 +0,0 @@ -process FASTQC { - tag "$meta.id" - label 'process_medium' - - conda (params.enable_conda ? "bioconda::fastqc=0.11.9" : null) - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0' : - 'quay.io/biocontainers/fastqc:0.11.9--0' }" - - input: - tuple val(meta), path(reads) - - output: - tuple val(meta), path("*.html"), emit: html - tuple val(meta), path("*.zip") , emit: zip - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - // Add soft-links to original FastQs for consistent naming in pipeline - def prefix = task.ext.prefix ?: "${meta.id}" - if (meta.single_end) { - """ - [ ! -f ${prefix}.fastq.gz ] && ln -s $reads ${prefix}.fastq.gz - fastqc $args --threads $task.cpus ${prefix}.fastq.gz - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) - END_VERSIONS - """ - } else { - """ - [ ! -f ${prefix}_1.fastq.gz ] && ln -s ${reads[0]} ${prefix}_1.fastq.gz - [ ! -f ${prefix}_2.fastq.gz ] && ln -s ${reads[1]} ${prefix}_2.fastq.gz - fastqc $args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) - END_VERSIONS - """ - } -} diff --git a/modules/nf-core/modules/fastqc/meta.yml b/modules/nf-core/modules/fastqc/meta.yml deleted file mode 100644 index 4da5bb5a..00000000 --- a/modules/nf-core/modules/fastqc/meta.yml +++ /dev/null @@ -1,52 +0,0 @@ -name: fastqc -description: Run FastQC on sequenced reads -keywords: - - quality control - - qc - - adapters - - fastq -tools: - - fastqc: - description: | - FastQC gives general quality metrics about your reads. - It provides information about the quality score distribution - across your reads, the per base sequence content (%A/C/G/T). - You get information about adapter contamination and other - overrepresented sequences. - homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ - documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ - licence: ["GPL-2.0-only"] -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - reads: - type: file - description: | - List of input FastQ files of size 1 and 2 for single-end and paired-end data, - respectively. -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - html: - type: file - description: FastQC report - pattern: "*_{fastqc.html}" - - zip: - type: file - description: FastQC report archive - pattern: "*_{fastqc.zip}" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" -authors: - - "@drpatelh" - - "@grst" - - "@ewels" - - "@FelixKrueger" From f10524659fbd16327123b1fb61c168917aa170b4 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 5 Apr 2022 09:47:15 +0200 Subject: [PATCH 81/88] Fix: ran agains upstream template branch and updated multiQC --- CHANGELOG.md | 2 +- docs/output.md | 24 +----------------------- modules.json | 4 ++-- modules/nf-core/modules/multiqc/main.nf | 12 ++++++++++++ 4 files changed, 16 insertions(+), 26 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index f002d678..77597564 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,7 +5,7 @@ ### `Added` - [#206](https://github.com/nf-core/mhcquant/issues/206) Updated the workflow picture -- nf-core template update (version 2.3.2) (included pull [#208](https://github.com/nf-core/mhcquant/pull/208)) +- nf-core template update (version 2.3.2) - including PR [#208](https://github.com/nf-core/mhcquant/pull/208) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data - Included `pipeline summary` and increment the `documentation` paragraph diff --git a/docs/output.md b/docs/output.md index 248ec1f1..3293647c 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,34 +8,12 @@ The directories listed below will be created in the results directory after the ## General -<<<<<<< HEAD - ### Quantification -======= - -## Pipeline overview - -The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: - -- [FastQC](#fastqc) - Raw read QC -- [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline -- [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution - -### FastQC - -> > > > > > > upstream/TEMPLATE -
    Output files -<<<<<<< HEAD - -- # `*.tsv` : If `--skip_quantification` is not specified. -- `fastqc/` - - `*_fastqc.html`: FastQC report containing quality metrics. - - `*_fastqc.zip`: Zip archive containing the FastQC report, tab-delimited data file and plot images. - > > > > > > > upstream/TEMPLATE +- `*.tsv` : If `--skip_quantification` is not specified.
    diff --git a/modules.json b/modules.json index 7ebdf96a..be6a841d 100644 --- a/modules.json +++ b/modules.json @@ -7,8 +7,8 @@ "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" }, "multiqc": { - "git_sha": "e745e167c1020928ef20ea1397b6b4d230681b4d" + "git_sha": "49b18b1639f4f7104187058866a8fab33332bdfe" } } } -} +} \ No newline at end of file diff --git a/modules/nf-core/modules/multiqc/main.nf b/modules/nf-core/modules/multiqc/main.nf index 1264aac1..ae019dbf 100644 --- a/modules/nf-core/modules/multiqc/main.nf +++ b/modules/nf-core/modules/multiqc/main.nf @@ -28,4 +28,16 @@ process MULTIQC { multiqc: \$( multiqc --version | sed -e "s/multiqc, version //g" ) END_VERSIONS """ + + stub: + """ + touch multiqc_data + touch multiqc_plots + touch multiqc_report.html + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + multiqc: \$( multiqc --version | sed -e "s/multiqc, version //g" ) + END_VERSIONS + """ } From 03e8efc07aa2e12b10dfd51750d98779755c7849 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 5 Apr 2022 09:48:04 +0200 Subject: [PATCH 82/88] Fix: Prettier --- modules.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules.json b/modules.json index be6a841d..03d43200 100644 --- a/modules.json +++ b/modules.json @@ -11,4 +11,4 @@ } } } -} \ No newline at end of file +} From a42da92907e761d45e75a821f4f7251a90644f2a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 5 Apr 2022 10:38:29 +0200 Subject: [PATCH 83/88] Fix: remove faulty template inclusions --- CHANGELOG.md | 2 - README.md | 2 +- conf/igenomes.config | 432 ------------------------------------------ conf/modules.config | 65 +++---- nextflow.config | 3 - workflows/mhcquant.nf | 1 - 6 files changed, 27 insertions(+), 478 deletions(-) delete mode 100644 conf/igenomes.config diff --git a/CHANGELOG.md b/CHANGELOG.md index 77597564..d6c4690e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -94,8 +94,6 @@ DSL1 to DSL2 conversion ### `Fixed` -- Clarified conda usage and added an installation tutorial for Singularity since the one on Syllabs' website uses an outdate version of GO Compiler - ### `Dependencies` ### `Deprecated` diff --git a/README.md b/README.md index dd17d7d8..1146e702 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core/mhcquant_logo_dark.png#gh-dark-mode-only) +# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22) diff --git a/conf/igenomes.config b/conf/igenomes.config deleted file mode 100644 index 7a1b3ac6..00000000 --- a/conf/igenomes.config +++ /dev/null @@ -1,432 +0,0 @@ -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for iGenomes paths -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Defines reference genomes using iGenome paths. - Can be used by any config that customises the base path using: - $params.igenomes_base / --igenomes_base ----------------------------------------------------------------------------------------- -*/ - -params { - // illumina iGenomes reference file paths - genomes { - 'GRCh37' { - fasta = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/GRCh37-blacklist.bed" - } - 'GRCh38' { - fasta = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" - } - 'GRCm38' { - fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "1.87e9" - blacklist = "${projectDir}/assets/blacklists/GRCm38-blacklist.bed" - } - 'TAIR10' { - fasta = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/README.txt" - mito_name = "Mt" - } - 'EB2' { - fasta = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/README.txt" - } - 'UMD3.1' { - fasta = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/README.txt" - mito_name = "MT" - } - 'WBcel235' { - fasta = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.bed" - mito_name = "MtDNA" - macs_gsize = "9e7" - } - 'CanFam3.1' { - fasta = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/README.txt" - mito_name = "MT" - } - 'GRCz10' { - fasta = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'BDGP6' { - fasta = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.bed" - mito_name = "M" - macs_gsize = "1.2e8" - } - 'EquCab2' { - fasta = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/README.txt" - mito_name = "MT" - } - 'EB1' { - fasta = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/README.txt" - } - 'Galgal4' { - fasta = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'Gm01' { - fasta = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/README.txt" - } - 'Mmul_1' { - fasta = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/README.txt" - mito_name = "MT" - } - 'IRGSP-1.0' { - fasta = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.bed" - mito_name = "Mt" - } - 'CHIMP2.1.4' { - fasta = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/README.txt" - mito_name = "MT" - } - 'Rnor_5.0' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'Rnor_6.0' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'R64-1-1' { - fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.bed" - mito_name = "MT" - macs_gsize = "1.2e7" - } - 'EF2' { - fasta = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "1.21e7" - } - 'Sbi1' { - fasta = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/README.txt" - } - 'Sscrofa10.2' { - fasta = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/README.txt" - mito_name = "MT" - } - 'AGPv3' { - fasta = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.bed" - mito_name = "Mt" - } - 'hg38' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" - } - 'hg19' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg19-blacklist.bed" - } - 'mm10' { - fasta = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "1.87e9" - blacklist = "${projectDir}/assets/blacklists/mm10-blacklist.bed" - } - 'bosTau8' { - fasta = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.bed" - mito_name = "chrM" - } - 'ce10' { - fasta = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "9e7" - } - 'canFam3' { - fasta = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/README.txt" - mito_name = "chrM" - } - 'danRer10' { - fasta = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "1.37e9" - } - 'dm6' { - fasta = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "1.2e8" - } - 'equCab2' { - fasta = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/README.txt" - mito_name = "chrM" - } - 'galGal4' { - fasta = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/README.txt" - mito_name = "chrM" - } - 'panTro4' { - fasta = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/README.txt" - mito_name = "chrM" - } - 'rn6' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.bed" - mito_name = "chrM" - } - 'sacCer3' { - fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BismarkIndex/" - readme = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "1.2e7" - } - 'susScr3' { - fasta = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/README.txt" - mito_name = "chrM" - } - } -} diff --git a/conf/modules.config b/conf/modules.config index 9fd2acfd..9336a39b 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -48,7 +48,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.fasta' ] } @@ -88,7 +88,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -103,7 +103,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -121,7 +121,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -129,7 +129,7 @@ process { withName: OPENMS_PSMFEATUREEXTRACTOR { publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -144,7 +144,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.tsv' ] } @@ -152,7 +152,7 @@ process { withName: 'OPENMS_TEXTEXPORTER_PSMS' { publishDir = [ path: { "${params.outdir}/PSMs" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.tsv' ] } @@ -167,7 +167,7 @@ process { ext.prefix = { "${meta.sample}_${meta.condition}_all_ids_merged_psm_perc_filtered" } publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.mzTab' ] } @@ -176,7 +176,7 @@ process { ext.prefix = { "${meta.sample}_${meta.condition}_all_ids_merged" } publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.mzTab' ] } @@ -198,7 +198,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -211,7 +211,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -225,7 +225,7 @@ process { ].join(' ').trim() publishDir = [ path: { "${params.outdir}/Intermediate_Results" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.idXML' ] } @@ -239,7 +239,7 @@ process { withName: MHCFLURRY_PREDICTPEPTIDESCLASS1 { publishDir = [ path: { "${params.outdir}/class_1_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.fasta' ] } @@ -250,7 +250,7 @@ process { ext.prefix = { "${meta}_vcf_neoepitopes" } publishDir = [ path: {"${params.outdir}/class_1_bindings"}, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -259,7 +259,7 @@ process { ext.prefix = { "${meta.sample}_found_neoepitopes" } publishDir = [ path: {"${params.outdir}/class_1_bindings"}, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -267,7 +267,7 @@ process { withName: MHCFLURRY_PREDICTNEOEPITOPESCLASS1 { publishDir = [ path: {"${params.outdir}/class_1_bindings"}, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -282,7 +282,7 @@ process { withName: MHCNUGGETS_PEPTIDESCLASS2PRE { publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*_peptides' ] } @@ -290,7 +290,7 @@ process { withName: MHCNUGGETS_PREDICTPEPTIDESCLASS2 { publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*_class_2' ] } @@ -298,7 +298,7 @@ process { withName: MHCNUGGETS_PEPTIDESCLASS2POST { publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -309,7 +309,7 @@ process { withName: PREDICT_POSSIBLE_CLASS2_NEOEPITOPES { publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -317,7 +317,7 @@ process { withName: RESOLVE_FOUND_CLASS2_NEOEPITOPES { publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -326,7 +326,7 @@ process { ext.prefix = { "${meta}_mhcnuggets_preprocessed" } publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*${ext.prefix}' ] } @@ -335,7 +335,7 @@ process { ext.prefix = { "${meta}_predicted_neoepitopes_class_2" } publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*${ext.prefix}' ] } @@ -343,7 +343,7 @@ process { withName: MHCNUGGETS_NEOEPITOPESCLASS2POST { publishDir = [ path: { "${params.outdir}/class_2_bindings" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -362,7 +362,7 @@ process { ext.prefix = { "${meta.sample}_id_files_for_rt_prediction_RTpredicted" } publishDir = [ path: { "${params.outdir}/RT_prediction" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } @@ -371,22 +371,9 @@ process { ext.prefix = { "${meta.sample}_txt_file_for_rt_prediction_RTpredicted" } publishDir = [ path: { "${params.outdir}/RT_prediction" }, - mode: 'copy', + mode: params.publish_dir_mode, pattern: '*.csv' ] } } - - withName: FASTQC { - ext.args = '--quiet' - } - - withName: CUSTOM_DUMPSOFTWAREVERSIONS { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - pattern: '*_versions.yml' - ] - } - } diff --git a/nextflow.config b/nextflow.config index 2aa1d348..9e826caa 100644 --- a/nextflow.config +++ b/nextflow.config @@ -207,9 +207,6 @@ manifest { version = '2.3.0dev' } -// Load modules.config for DSL2 module specific options -includeConfig 'conf/modules.config' - // Function to ensure that resource requirements don't go beyond // a maximum limit def check_max(obj, type) { diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index e2d3379e..197c5315 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -179,7 +179,6 @@ workflow MHCQUANT { [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], idxml]] } ) - ch_versions = ch_versions.mix(INPUT_CHECK.out.versions) // // SUBWORKFLOW: Pre-process step for the quantification of the data From 54928dea6524e63ce9982f4a7f5a9f1c7fa81387 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 5 Apr 2022 10:43:08 +0200 Subject: [PATCH 84/88] Fix: resolve PR suggestions --- CHANGELOG.md | 2 +- bin/check_samplesheet.py | 4 ---- 2 files changed, 1 insertion(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d6c4690e..2b6284c2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,7 +5,6 @@ ### `Added` - [#206](https://github.com/nf-core/mhcquant/issues/206) Updated the workflow picture -- nf-core template update (version 2.3.2) - including PR [#208](https://github.com/nf-core/mhcquant/pull/208) - Adjustments of the `PRE_QUANTIFICATION` subworkflow: `OPENMS_FALSEDISCOVERYRATE`, `OPENMS_IDFILTER_FOR_ALIGNMENT`, and `OPENMS_TEXTEXPORTER_PSMS` - Included `OPENMS_TEXTEXPORTER_UNQUANTIFIED`to write a combined FDR filtered output file for unquantified data - Included `pipeline summary` and increment the `documentation` paragraph @@ -16,6 +15,7 @@ ### `Fixed` - Typo in previous release date +- [#208](https://github.com/nf-core/mhcquant/pull/208) - nf-core template update (version 2.3.2) - [#199](https://github.com/nf-core/mhcquant/issues/199) Fixes some typos and stuff in the output documentation - [#192](https://github.com/nf-core/mhcquant/issues/192) Fixed samplesheet format in usage.md - [#184](https://github.com/nf-core/mhcquant/issues/184) Fix parsing for VEP annotated VCF files diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 53a8d349..3bd02e19 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -5,10 +5,6 @@ """Provide a command line tool to validate and transform tabular samplesheets.""" import os.path -#import sys -#import errno -#import argparse - import argparse import csv import logging From 2db54fa5a873fdd5c18174773ad07d3efa6dd8da Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 5 Apr 2022 11:08:36 +0200 Subject: [PATCH 85/88] Alter: bump version to 2.3.0 --- CHANGELOG.md | 2 +- nextflow.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2b6284c2..cc49fb4f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## v2.3.0dev nfcore/mhcquant "White Gold Swallow" - 2022/mm/day +## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/day ### `Added` diff --git a/nextflow.config b/nextflow.config index 9e826caa..62c90a23 100644 --- a/nextflow.config +++ b/nextflow.config @@ -204,7 +204,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '!>=21.10.3' - version = '2.3.0dev' + version = '2.3.0' } // Function to ensure that resource requirements don't go beyond From e1dbf518da68a3390edd21f381d199772a33b3cb Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 5 Apr 2022 11:22:50 +0200 Subject: [PATCH 86/88] Include: depencancies in CHANGELOG --- CHANGELOG.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index cc49fb4f..8867bdee 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -22,6 +22,10 @@ ### `Dependencies` +| Dependency | Old version | New version | +| ---------- | ----------- | ----------- | +| `MultiQC` | 1.11 | 1.12 | + ### `Deprecated` - [#191](https://github.com/nf-core/mhcquant/issues/191) Removed the table of contents from usage.md From 7fd13d0c779a4845a4667f05ded7206f228d549b Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 5 Apr 2022 15:49:15 +0200 Subject: [PATCH 87/88] Update .nf-core.yml Co-authored-by: Daniel Straub <42973691+d4straub@users.noreply.github.com> --- .nf-core.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.nf-core.yml b/.nf-core.yml index 3805dc81..7ca12279 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1 +1,5 @@ repository_type: pipeline + +lint: + files_exist: + - conf/igenomes.config From 61907f46daf3aae747b1e6248744f0660af58adc Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 5 Apr 2022 20:46:39 +0200 Subject: [PATCH 88/88] Update CHANGELOG.md --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 8867bdee..3b7fcc43 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/mm/day +## v2.3.0 nfcore/mhcquant "White Gold Swallow" - 2022/04/05 ### `Added`

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