From 8ebf7fde5d2e9237f17fd3f39823c0237dd9de14 Mon Sep 17 00:00:00 2001 From: Marcel Ribeiro-Dantas Date: Fri, 25 Oct 2024 11:12:57 -0300 Subject: [PATCH 1/3] Fix inputs in hello operators --- docs/hello_nextflow/05_hello_operators.md | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/docs/hello_nextflow/05_hello_operators.md b/docs/hello_nextflow/05_hello_operators.md index 697fd04b..acc4164d 100644 --- a/docs/hello_nextflow/05_hello_operators.md +++ b/docs/hello_nextflow/05_hello_operators.md @@ -411,7 +411,6 @@ Let's write a new process to define how that's going to work, based on the comma process GATK_GENOMICSDB { container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" - publishDir 'results_genomics', mode: 'copy' input: @@ -736,8 +735,8 @@ _Before:_ ```groovy title="hello-operators.nf" linenums="78" input: - path all_gvcfs_ch - path all_idxs_ch + path all_gvcfs + path all_idxs path interval_list val cohort_name ``` @@ -746,8 +745,8 @@ _After:_ ```groovy title="hello-operators.nf" linenums="78" input: - path all_gvcfs_ch - path all_idxs_ch + path all_gvcfs + path all_idxs path interval_list val cohort_name path ref_fasta From 45241a08343d247cba826dab9d30444c4d7a0c1d Mon Sep 17 00:00:00 2001 From: Adam Talbot <12817534+adamrtalbot@users.noreply.github.com> Date: Thu, 24 Oct 2024 18:49:19 +0100 Subject: [PATCH 2/3] Add support for docker-outside-docker in devcontainer --- .devcontainer/devcontainer.json | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4936cc03..31734f9c 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -1,10 +1,14 @@ { "name": "nfcore", - "image": "nfcore/gitpod:latest", + "image": "ghcr.io/nextflow-io/training:latest", "remoteUser": "gitpod", - - "postCreateCommand": "pre-commit install --install-hooks", - + "features": { + "ghcr.io/devcontainers/features/docker-outside-of-docker:1": {} + }, + "remoteEnv": { + "NXF_HOME": "/workspaces/.nextflow", + "HOST_PROJECT_PATH": "${localWorkspaceFolder}" + }, // Configure tool-specific properties. "customizations": { // Configure properties specific to VS Code. @@ -13,12 +17,13 @@ "settings": { "python.defaultInterpreterPath": "/opt/conda/bin/python" }, - // Add the IDs of extensions you want installed when the container is created. "extensions": [ "ms-python.python", "ms-python.vscode-pylance", - "nf-core.nf-core-extensionpack" + "nf-core.nf-core-extensionpack", + "nextflow.nextflow", + "codezombiech.gitignore", ] } }, From 7bda265172452510205026df4332c945458193d7 Mon Sep 17 00:00:00 2001 From: Geraldine Van der Auwera Date: Sun, 27 Oct 2024 10:47:42 -0400 Subject: [PATCH 3/3] Update and expand Hello Config (#410) * Fleshed out Hello Config with additional topics and more detailed exercises * Reorganized order of sections --------- Signed-off-by: Marcel Ribeiro-Dantas Co-authored-by: Ken Brewer Co-authored-by: Marcel Ribeiro-Dantas Co-authored-by: adamrtalbot <12817534+adamrtalbot@users.noreply.github.com> --- docs/hello_nextflow/06_hello_config.md | 1082 +- docs/hello_nextflow/img/cpu-after.png | Bin 0 -> 32588 bytes docs/hello_nextflow/img/cpu-before.png | Bin 0 -> 34004 bytes docs/hello_nextflow/img/memory-after.png | Bin 0 -> 26872 bytes docs/hello_nextflow/img/memory-before.png | Bin 0 -> 30629 bytes docs/hello_nextflow/img/report_cover.png | Bin 0 -> 141356 bytes hello-nextflow/nextflow.config | 4 +- hello-nextflow/projectC/demo-params.json | 8 + .../projectC/intermediates/1-nextflow.config | 4 + .../projectC/intermediates/2-nextflow.config | 10 + .../projectC/intermediates/3-nextflow.config | 18 + .../projectC/intermediates/4-nextflow.config | 33 + .../projectC/intermediates/5-nextflow.config | 64 + .../intermediates/report-config-1.html | 261534 +++++++++++++++ .../intermediates/report-config-2.html | 261498 ++++++++++++++ hello-nextflow/projectC/main.nf | 144 + hello-nextflow/projectC/nextflow.config | 2 + hello-nextflow/projectM/demo-params.json | 8 + hello-nextflow/projectM/main.nf | 131 + hello-nextflow/projectM/nextflow.config | 65 + hello-nextflow/projectT/demo-params.json | 8 + hello-nextflow/projectT/main.nf | 131 + hello-nextflow/projectT/nextflow.config | 65 + 23 files changed, 524668 insertions(+), 141 deletions(-) create mode 100644 docs/hello_nextflow/img/cpu-after.png create mode 100644 docs/hello_nextflow/img/cpu-before.png create mode 100644 docs/hello_nextflow/img/memory-after.png create mode 100644 docs/hello_nextflow/img/memory-before.png create mode 100644 docs/hello_nextflow/img/report_cover.png create mode 100644 hello-nextflow/projectC/demo-params.json create mode 100644 hello-nextflow/projectC/intermediates/1-nextflow.config create mode 100644 hello-nextflow/projectC/intermediates/2-nextflow.config create mode 100644 hello-nextflow/projectC/intermediates/3-nextflow.config create mode 100644 hello-nextflow/projectC/intermediates/4-nextflow.config create mode 100644 hello-nextflow/projectC/intermediates/5-nextflow.config create mode 100644 hello-nextflow/projectC/intermediates/report-config-1.html create mode 100644 hello-nextflow/projectC/intermediates/report-config-2.html create mode 100644 hello-nextflow/projectC/main.nf create mode 100644 hello-nextflow/projectC/nextflow.config create mode 100644 hello-nextflow/projectM/demo-params.json create mode 100644 hello-nextflow/projectM/main.nf create mode 100644 hello-nextflow/projectM/nextflow.config create mode 100644 hello-nextflow/projectT/demo-params.json create mode 100644 hello-nextflow/projectT/main.nf create mode 100644 hello-nextflow/projectT/nextflow.config diff --git a/docs/hello_nextflow/06_hello_config.md b/docs/hello_nextflow/06_hello_config.md index cb5d7ef1..688a7272 100644 --- a/docs/hello_nextflow/06_hello_config.md +++ b/docs/hello_nextflow/06_hello_config.md @@ -1,205 +1,436 @@ # Part 5: Hello Config -This section will explore how to configure Nextflow pipelines using configuration files, profiles, process directives, and executors. -Configuration management is an essential aspect of Nextflow pipeline development, allowing you to customize the behavior of your pipeline, adapt it to different environments, and optimize resource usage. -By understanding and effectively utilizing these configuration options, you can enhance the flexibility, scalability, and performance of your pipelines. +This section will explore how to set up and manage the configuration of your Nextflow pipeline so that you'll be able to customize its behavior, adapt it to different environments, and optimize resource usage _without altering a single line of the workflow code itself_. -## 1. Check and modify configuration +We're going to cover essential components of Nextflow configuration such as config files, profiles, process directives, executors, and parameter files. +By learning to utilize these configuration options effectively, you can enhance the flexibility, scalability, and performance of your pipelines. -### 1.1. Run nf-hello-gatk with default settings +## 0. Warmup: Moving to a formal project structure + +So far we've been working with a very loose structure, with just one workflow code file and a tiny configuration file that we've mostly ignored, because we were very focused on learning how to implement the workflow itself. +However, we're now moving into the phase of this training series that is more focused on code development and maintenance practices. + +As part of that, we're going to adopt a formal project structure. +We're going to work inside a dedicated project directory called `projectC` (C for configuration), and we've renamed the workflow file `main.nf` to match the recommended Nextflow convention. + +### 0.1. Explore the `projectC` directory + +We want to launch the workflow from inside the `projectC` directory, so let's move into it now. ```bash -nextflow run seqeralabs/nf-hello-gatk -r main +cd projectC ``` -When you run the pipeline with the default settings using the command above, the following happens: +Let's take a look at the contents. +You can use the file explorer or the terminal; here we're using the output of `tree` to display the top-level directory contents. + +```console title="Directory contents" +projectC +├── demo-params.json +├── intermediates +├── main.nf +└── nextflow.config +``` + +- **`main.nf`** is a workflow based on `hello-operators.nf`, the workflow produced by completing Part 4 of this training course; + +- **`nextflow.config`** is a copy of the original `nextflow.config` file from the `hello-nextflow` directory, one level up (where we've been working so far). + Whenever there is a file named `nextflow.config` in the current directory, Nextflow will automatically load configuration from it. The one we have been using contains the following lines: -1. Nextflow downloads the pipeline from the GitHub repository `seqeralabs/nf-hello-gatk`. -1. It then executes the pipeline using the default configuration. -1. The pipeline will likely use Docker containers to run the required tools (Samtools and GATK). -1. It processes the input BAM files, creates index files, and performs variant calling. -1. The results are generated by default in the `results` directory. -1. Nextflow also creates a `work` directory containing intermediate files and logs. -1. Upon completion, Nextflow displays a run summary, including any errors or warnings. + ```console title="nextflow.config" linenums="1" + docker.fixOwnership = true + docker.enabled = true + ``` -Now, let's see how this was configured and set up. + The `docker.fixOwnership = true` line is not really interesting. + It's a workaround for an issue that sometimes occur with containerized tools that set the wrong permissions on the files they write (which is the case with GenomicsDBImport in the GATK container image in our workflow). -### 1.2. Check configuration + The `docker.enabled = true` line is what we care about here. + It specifies that Nextflow should use Docker to run process calls that specify a container image. + We're going to be playing with that shortly. -Open the `nextflow.config` file and inspect the contents: +!!!note + + Anything you put into the `nextflow.config` can be overridden at runtime by providing the relevant process directives or parameters and values on the command line, or by importing another configuration file, according to the order of precedence described [here](https://www.nextflow.io/docs/latest/config.html). + +- **`demo-params.json`** is a parameter file intended for supplying parameter values to a workflow. + We will use it in section 5 of this tutorial. + +- **`intermediates/`** is a directory containing the intermediate forms of the workflow and configuration files for each section of this tutorial. + +The one thing that's missing is a way to point to the original data without making a copy of it or updating the file paths wherever they're specified. +The simplest solution is to link to the data location. + +### 0.2. Create a symbolic link to the data + +Run this command from inside the `projectC` directory: ```bash -code nextflow.config +ln -s ../data data ``` -The contents should look like this: +This creates a symbolic link called `data` pointing to the data directory, which allows us to avoid having to change anything to how the file paths are set up. -```groovy title="nextflow.config" linenums="1" -docker.enabled = true +```console title="Directory contents" +projectC +├── data -> ../data +├── demo-params.json +├── intermediates +├── main.nf +└── nextflow.config +``` + +Later we'll cover a better way of handling this, but this will do for now. + +### 0.3. Verify that the initial workflow runs properly + +Now that everything is in place, we should be able to run the workflow successfully. + +```bash +nextflow run main.nf ``` -This config block tells the pipeline to use Docker containers to run the required tools. +This should run successfully: -### 1.3. Modify configuration +```console title="Output" +Nextflow 24.09.2-edge is available - Please consider updating your version to it + + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [tender_brahmagupta] DSL2 - revision: 848ff2f9b5 + +executor > local (7) +[fb/f755b1] SAMTOOLS_INDEX (1) [100%] 3 of 3 ✔ +[d8/467767] GATK_HAPLOTYPECALLER (1) [100%] 3 of 3 ✔ +[ee/2c7855] GATK_JOINTGENOTYPING [100%] 1 of 1 ✔ +``` + +There will now be a `work` directory and a `results_genomics` directory inside your current `projectC` directory. + +### Takeaway -Let's modify the configuration to use Conda instead of Docker and explicitly disable Docker. +You know what are the two most important files in a Nextflow project: `main.nf` and its `nextflow.config`. + +### What's next? + +Learn how to modify basic configuration properties to adapt to your compute environment's requirements. + +--- + +## 1. Determine what software packaging technology to use + +In the very first part of this training course (Part 1: Hello World) we just used locally installed software in our workflow. Then from Part 2 onward, we've been using Docker containers. + +Now, let's pretend we're working on an HPC cluster and the admin doesn't allow the use of Docker for security reasons. + +### 1.1. Disable Docker in the config file + +First, we have to switch the value of `docker.enabled` to false. _Before:_ -```groovy title="nextflow.config" linenums="1" +```console title="nextflow.config" linenums="1" +docker.fixOwnership = true docker.enabled = true ``` _After:_ -```groovy title="nextflow.config" linenums="1" +```console title="nextflow.config" linenums="1" +docker.fixOwnership = true docker.enabled = false -conda.enabled = true ``` -Now let's run the pipeline again with the modified configuration: +Let's see what happens if we run that. + +### 1.2. Run the workflow without Docker + +We are now launching the `main.nf` workflow from inside the `projectC` directory. ```bash -nextflow run seqeralabs/nf-hello-gatk -r main +nextflow run main.nf ``` -This time, the pipeline will use Conda environments to run the required tools. +As expected, the run fails with an error message that looks like this: -### Takeaway +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge -You know how to switch software packaging systems using configuration files. + ┃ Launching `projectC/main.nf` [silly_ramanujan] DSL2 - revision: 9129bc4618 -### What's next? +executor > local (3) +[93/4417d0] SAMTOOLS_INDEX (1) [ 0%] 0 of 3 +[- ] GATK_HAPLOTYPECALLER - +[- ] GATK_JOINTGENOTYPING - +ERROR ~ Error executing process > 'SAMTOOLS_INDEX (2)' -Learn how to use profiles to customize the behavior of your pipeline. +Caused by: + Process `SAMTOOLS_INDEX (2)` terminated with an error exit status (127) ---- +Command executed: + + samtools index 'reads_father.bam' + +Command exit status: + 127 + +Command output: + (empty) -## 2. Profiles +Command error: + .command.sh: line 2: samtools: command not found +``` + +Command not found? Of course, we don't have Samtools installed in our environment, and we can no longer use the Docker container. What to do? + +!!!note + + Nextflow supports multiple other container technologies such as including Singularity (which is more widely used on HPC), and software package managers such as Conda. -Profiles are a way to customize the behavior of Nextflow pipelines by selection, rather than setting them permanently. +Let's try using Conda environments for our workflow. -### 2.1. Create a profile +### 1.3. Enable Conda in the configuration file + +First, we need to add a directive enabling the use of Conda, right after the line that controls the use of Docker. +And while we're at it, let's put a blank line before those two to emphasize the logical grouping. _Before:_ ```groovy title="nextflow.config" linenums="1" +docker.fixOwnership = true docker.enabled = false -conda.enabled = true ``` _After:_ ```groovy title="nextflow.config" linenums="1" -profiles { - docker { - docker.enabled = true - } - conda { - conda.enabled = true - } -} +docker.fixOwnership = true + +docker.enabled = false +conda.enabled = true ``` -### 2.2. Run the pipeline with a profile +This should allow Nextflow to create and utilize Conda environments for processes that have Conda packages specified. Which means we now need to add those to our processes! -```bash -nextflow run seqeralabs/nf-hello-gatk -r main -profile docker +### 1.4. Specify Conda packages in the process definitions + +We know that the Bioconda project provides Conda packages for Samtools and GATK, so we just need to retrieve their URIs and add them to the corresponding process definitions using the `conda` directive. + +!!! note + + There are a few different ways to get the URI for a given conda package. + We recommend using the [Seqera Containers](https://seqera.io/containers/) search query, which will give you a URI that you can copy paste, even if you're not creating a container. + +For your convenience, we are providing the URIs below. Just make sure to _add_ the `conda` directive. +To be clear, we're not _replacing_ the `docker` directive, just adding an alternative option. + +#### 1.4.1. Update SAMTOOLS_INDEX + +The URI is `"bioconda::samtools=1.20"`. + +_Before:_ + +```console title="main.nf" linenums="22" +process SAMTOOLS_INDEX { + + container 'community.wave.seqera.io/library/samtools:1.20--b5dfbd93de237464' + + publishDir 'results_genomics', mode: 'symlink' ``` -or +_After:_ -```bash -nextflow run seqeralabs/nf-hello-gatk -r main -profile conda +```console title="main.nf" linenums="22" +process SAMTOOLS_INDEX { + + container "community.wave.seqera.io/library/samtools:1.20--b5dfbd93de237464" + conda "bioconda::samtools=1.20" + + publishDir 'results_genomics', mode: 'symlink' ``` -As demonstrated above, by creating and using profiles, we've enhanced our pipeline's flexibility and ease of use. -We can now run our pipeline with Docker or Conda using a single command line argument by specifying the appropriate profile (`-profile docker` or `-profile conda`). -This method of configuration management improves the portability and maintainability of our Nextflow pipeline, enabling us to accommodate various execution scenarios easily. +#### 1.4.2. Update GATK_HAPLOTYPECALLER -### Takeaway +The URI is `"bioconda::gatk4=4.5.0.0"`. -You know how to use profiles to customize the configuration of your pipeline. +_Before:_ -### What's next? +```console title="main.nf" linenums="43" +process GATK_HAPLOTYPECALLER { -Learn how to change process resource use with configuration. + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" ---- + publishDir 'results_genomics', mode: 'symlink' +``` -## 3. Process directives and resources +_After:_ -### 3.1. Process directives +```console title="main.nf" linenums="43" +process GATK_HAPLOTYPECALLER { -In a previous training module, we used process directives to modify the behavior of a process when we added the `publishDir` directive to export files from the working directory. -Let's look into directives in more detail. + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + conda "bioconda::gatk4=4.5.0.0" -### 3.1.1 Set process resources + publishDir 'results_genomics', mode: 'symlink' +``` -By default, Nextflow will use a single CPU and 2GB of memory for each process. -We can modify this behavior by setting the `cpu` and `memory` directives in the `process` block. -Add the following to the end of your `nextflow.config` file: +#### 1.4.3. Update GATK_JOINTGENOTYPING -```groovy title="nextflow.config" linenums="11" -process { - cpus = 8 - memory = 4.GB -} +The URI is `"bioconda::gatk4=4.5.0.0"`. + +_Before:_ + +```console title="main.nf" linenums="74" +process GATK_JOINTGENOTYPING { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + + publishDir 'results_genomics', mode: 'symlink' ``` -Run the pipeline again with the modified configuration: +_After:_ + +```console title="main.nf" linenums="74" +process GATK_JOINTGENOTYPING { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + conda "bioconda::gatk4=4.5.0.0" + + publishDir 'results_genomics', mode: 'symlink' +``` + +Once all three processes are updated, we can try running the workflow again. + +### 1.5. Run the workflow to verify that it can use Conda + +Let's try it out. ```bash -nextflow run seqeralabs/nf-hello-gatk -r main -profile docker +nextflow run main.nf ``` -You shouldn't see any difference; however, you might notice that the three processes get bottlenecked behind each other. -This is because Nextflow will ensure we aren't using more CPUs than are available. +This will take a bit longer than usual the first time, and you might see the console output stay 'stuck' at this stage for a minute or so: -!!! tip +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge - You can check the number of CPUs given to the process by looking at the .command.run. There will be a function called `nxf_launch()` that includes the command `docker run -i --cpu-shares 1024`, where `--cpu-shares` is the number of CPUs given to the process multiplied by 1024. + ┃ Launching `main.nf` [extravagant_thompson] DSL2 - revision: 848ff2f9b5 -### 3.1.2 Modify process resources for a specific process +[- ] SAMTOOLS_INDEX - +[- ] GATK_HAPLOTYPECALLER - +[- ] GATK_JOINTGENOTYPING - +Creating env using conda: bioconda::samtools=1.20 [cache /workspace/gitpod/hello-nextflow/projectC/work/conda/env-6684ea23d69ceb1742019ff36904f612] +``` -We can also modify the resources for a specific process using the `withName` directive. -Add the following to the end of your `nextflow.config` file: +That's because Nextflow has to retrieve the Conda packages and create the environment, which takes a bit of work behind the scenes. The good news is that you don't need to deal with any of it yourself! -```groovy title="nextflow.config" linenums="11" -process { - withName: 'GATK_HAPLOTYPECALLER' { - cpus = 8 - memory = 4.GB +After a few moments, it should spit out some more output, and eventually complete without error. + +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [silly_goldstine] DSL2 - revision: a60f9fd6af + +executor > local (7) +[23/b59106] SAMTOOLS_INDEX (1) [100%] 3 of 3 ✔ +[da/e1bf1d] GATK_HAPLOTYPECALLER (1) [100%] 3 of 3 ✔ +[2e/e6ffca] GATK_JOINTGENOTYPING [100%] 1 of 1 ✔ +``` + +And from our standpoint, it looks like it works exactly the same as running with Docker, even though on the backend the mechanics are a bit different. + +This means we're all set to run with Conda environments if needed. + +!!!note + + Since these directives are assigned per process, it is possible 'mix and match', _i.e._ configure some of the processes in your workflow to run with Docker and others with Conda, for example, if the compute infrastructure you are using supports both. + In that case, you would enable both Docker and Conda in your configuration file. + If both are available for a given process, Nextflow will prioritize containers. + + And as noted earlier, Nextflow supports multiple other software packaging and container technologies, so you are not limited to just those two. + +### Takeaway + +You know how to configure which software package each process should use, and how to switch between technologies. + +### What's next? + +Learn how to use profiles to make selecting an option easier. + +--- + +## 2. Use profiles to select preset configurations + +Profiles are a great way to adapt your workflow configuration by selecting preset options at runtime, to avoid having to edit a file every time you want to run something differently. + +### 2.1. Create profiles for switching between Docker and Conda + +Setting up these profiles mainly involves restructuring how we specify the `docker` and `conda` directives. + +_Before:_ + +```groovy title="nextflow.config" linenums="1" +docker.fixOwnership = true + +docker.enabled = false +conda.enabled = true +``` + +_After:_ + +```groovy title="nextflow.config" linenums="1" +docker.fixOwnership = true + +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true } } ``` -Run the pipeline again with the modified configuration: +This makes it possible to activate one or the other by specifying a profile in our Nextflow run command line. + +### 2.2. Run the workflow with a profile + +Let's try running the workflow with Conda. ```bash -nextflow run seqeralabs/nf-hello-gatk -r main -profile docker +nextflow run main.nf -profile conda_on +``` + +It works! + +``` + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [sharp_gauss] DSL2 - revision: 66cd7c255a + +executor > local (7) +[f4/ef2cb6] SAMTOOLS_INDEX (1) [100%] 3 of 3 ✔ +[70/77152c] GATK_HAPLOTYPECALLER (1) [100%] 3 of 3 ✔ +[a6/0f72fd] GATK_JOINTGENOTYPING [100%] 1 of 1 ✔ ``` -Now, the settings are only applied to the GATK HaplotypeCaller process. -This is useful when your processes have different resource requirements so you can right-size your resources for each process. +Feel free to try it out with the Docker profile too. You just have to switch `-profile conda_on` to `-profile docker_on` in the command. ### Takeaway -You know how to modify process resources using configuration files. +You know how to use profiles to select a preset configuration at runtime with minimal hassle. ### What's next? -Learn how to change the executor used by Nextflow. +Learn how to change the executor used by Nextflow to actually do the work. --- -## 4. Executor - -### 4.1. Local executor +## 3. Determine what executor(s) should be used to do the work Until now, we have been running our pipeline with the local executor. This runs each step on the same machine that Nextflow is running on. -However, for large genomics pipelines, you will want to use a distributed executor. +However, for large workloads, you will typically want to use a distributed executor such as an HPC or cloud. Nextflow supports several different distributed executors, including: - HPC (SLURM, PBS, SGE) @@ -207,41 +438,69 @@ Nextflow supports several different distributed executors, including: - Google Batch - Azure Batch - Kubernetes +- GA4GH TES -We can modify the executor used by nextflow using the `executor` process directive. Because `local` is the default executor, the following configuration is implied: +The executor is subject to a process directive called `executor`. By default it is set to `local`, so the following configuration is implied: -```groovy title="nextflow.config" linenums="18" +```groovy title="Built-in configuration" process { executor = 'local' } ``` -### 4.2. Other executors +Let's look at what it would take to using a Slurm scheduler, assuming we had a connection to a cluster and Slurm was installed appropriately. -!!! note +!!! warning + + What follows is for demonstration purposes but **will not execute the work** since we don't have access to an external executor. - This is a demonstration and designed to go wrong! +### 3.1. Set up a Slurm executor -If we wish to change executor, we could simply set this to one of the values in the documentation: +Add the following lines to the `nextflow.config` file: -```groovy title="nextflow.config" linenums="18" +```groovy title="nextflow.config" linenums="12" process { executor = 'slurm' } ``` -However, if we add this to our config and run the pipeline we will that includes this error: +And... that's it! As noted before, this does assume that Slurm itself is already set up for you, but this is really all Nextflow itself needs to know. -```console -Cannot run program "sbatch" +Basically we are telling Nextflow to generate a Slurm submission script and submit it using an `sbatch` command. + +### 3.2. Launch the workflow to generate the job submission script + +Let's try running this; even though we now it won't execute (since we don't have Slurm set up in the Gitpod environment) we'll be able to see what the submission script looks like. + +```bash +nextflow run main.nf -profile conda_on ``` -Nextflow has interpreted that we wish to submit to a Slurm cluster, which requires the use of the command `sbatch`. -However, because our Gitpod instance doesn't have slurm installed (and isn't connected to a cluster) this throws an error. +As expected, this fails with a fairly unambiguous error: -If we check inside the `.command.run` file created in the work directory, we can see that Nextflow has created a script to submit the job to Slurm. -!!! note -The output of your nextflow console will have the hash of the work subdirectory, which will differ from the paths shown below. +```console title="Output" +nextflow + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [grave_gauss] DSL2 - revision: 66cd7c255a + +[- ] SAMTOOLS_INDEX [ 0%] 0 of 3 +[eb/2962ce] SAMTOOLS_INDEX (3) [ 33%] 1 of 3, failed: 1 +[- ] GATK_HAPLOTYPECALLER - +[- ] GATK_JOINTGENOTYPING - +ERROR ~ Error executing process > 'SAMTOOLS_INDEX (3)' + +Caused by: + java.io.IOException: Cannot run program "sbatch" (in directory "/workspace/gitpod/hello-nextflow/projectC/work/eb/2962ce167b3025a41ece6ce6d7efc2"): error=2, No such file or directory + +Command executed: + + sbatch .command.run +``` + +However, it did produce what we are looking for: the `.command.run` file that Nextflow tried to submit to Slurm via the `sbatch` command. + +Let's take a look inside. **TODO: UPDATE NEXTFLOW VERSION SO WE CAN HAVE THIS SWEET OUTPUT** ```bash title=".command.run" linenums="1" #!/bin/bash @@ -259,71 +518,616 @@ NXF_CHDIR=/home/gitpod/work/34/850fe31af0eb62a0eb1643ed77b84f ### ... ``` -If our process had more directives, such as `clusterOptions`, `cpus`, `memory`, `queue`, and `time`, these would also be included in the `.command.run` file and directly passed to the Slurm execution. -They would also be translated to the equivalent options for other executors. -This is how Nextflow creates the commands required to correctly submit a job to the sbatch cluster via a single configuration change. +This shows the job submission details that Nextflow is trying to hand over to Slurm. + +!!!note -### 4.3. Using Executors in Profiles + There other options that we could additionally set using other process directives to control resource allocations, which we'll get to in a little bit. + These would also be included in the `.command.run` file and directly passed to the Slurm execution. -Let's combine `profiles` with `executors`. Add the following to your configuration file: +You can try using any of the other supported executors in the same way. Nextflow will translate the values submitted to the executor into the appropriate equivalent instructions. -Remove the following lines: +Conveniently, you can also set up profiles to select which executor you want to use at runtime, just like we did for the Docker vs. Conda environments selection earlier. + +### 3.3. Set up profiles for executors too + +Let's replace the process block we had added with the executor selection profiles. + +_Before:_ + +```groovy title="nextflow.config" linenums="3" +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true + } +} -```groovy title="nextflow.config" linenums="17" process { executor = 'slurm' } ``` -Before: +_After:_ -```groovy title="nextflow.config" linenums="1" +```groovy title="nextflow.config" linenums="3" +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true + } + local_exec { + process.executor = 'local' + } + slurm_exec { + process.executor = 'slurm' + } +} +``` + +Although it may look like these are going to be mutually exclusive, you can actually combine multiple profiles. +Let's try that now. + +### 3.4. Run with a combination of profiles + +To use two profiles at the same time, simply give both to the `-profile` parameter, separated by a comma. + +```bash +nextflow run main.nf -profile docker_on,local_exec +``` + +With that, we've returned to the original configuration of using Docker containers with local execution, not that you can tell from the console output: + +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [irreverent_bassi] DSL2 - revision: 66cd7c255a + +executor > local (7) +[17/82bbc4] SAMTOOLS_INDEX (2) [100%] 3 of 3 ✔ +[8e/93609c] GATK_HAPLOTYPECALLER (2) [100%] 3 of 3 ✔ +[e6/df6740] GATK_JOINTGENOTYPING [100%] 1 of 1 ✔ +``` + +The point is, we can now use profiles to switch to a different software packaging system (Conda) or a different executor (such as Slurm) with a single command-line option. +For example, if we were back on our hypothetical HPC from earlier, we would switch to using `-profile conda,slurm` in our Nextflow command line. + +Feel free to test that on your own to satisfy yourself that it works as expected. + +Moving on, we're going to take this logic a step further, and set up dedicated profiles for groups of configuration elements that we usually want to activate together. + +### 3.5. Create profiles that combine several configuration elements + +Let's set up some dedicated profiles for the two case figures we've been envisioning: running locally with Docker, which we'll call `my_laptop`, and running on the HPC cluster with Conda, which we'll call `univ_hpc`. + +_Before:_ + +```groovy title="nextflow.config" linenums="3" +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true + } + local_exec { + process.executor = 'local' + } + slurm_exec { + process.executor = 'slurm' + } +} +``` + +_After:_ + +```groovy title="nextflow.config" linenums="3" profiles { - docker { + docker_on { docker.enabled = true - conda.enabled = false } - conda { - docker.enabled = false + conda_on { + conda.enabled = true + } + my_laptop { + process.executor = 'local' + docker.enabled = true + } + univ_hpc { + process.executor = 'slurm' conda.enabled = true } } ``` -After: +Now we have profiles for the two main case figures we've been considering. +If in the future we find other elements of configuration that are always co-occurring with these, we can simply add them to the corresponding profile(s). + +Feel free to test these new profiles on your own using either `-profile my_laptop` or `-profile univ_hpc`. +Just remember that the `univ_hpc` one won't work unless you run it in an environment that is set up appropriately to use Slurm. + +!!!note + + You'll notice we've removed the two profiles that _only_ specified the executor, because in those cases we're always going to want to specify the software packaging technology too. + + We're leaving in the Docker and Conda profiles because those ones come in handy by themselves, although there are also some dedicated command line flags for those, and it's a nice illustration of the fact that you can have the same directives set in multiple profiles. + Just keep in mind that if you combine profiles with conflicting settings for the same directives, you might be surprised by the results. + +### Takeaway + +You now know how to change the executor and combine that with other environment settings using profiles. + +### What's next? + +Learn how to control the resources allocated for executing processes. + +--- + +## 4. Allocate compute resources with process directives + +We've covered how to control what compute environment Nextflow is going to use to run the workflow, so now the next logical question is, how do we control the resources (CPU, memory etc) that will be allocated? + +The answer may not surprise you; it's process directives again. + +### 4.1. Increase default process resource allocations + +By default, Nextflow will use a single CPU and 2GB of memory for each process. +Let's say we decide to double that. + +We can modify this behavior by setting the `cpu` and `memory` directives in the `process` block. Add the following to the end of your `nextflow.config` file: + +```groovy title="nextflow.config" linenums="20" +process { + // defaults for all processes + cpus = 2 + memory = 4.GB +} +``` + +### 4.2. Run the workflow with the increased defaults + +Let's try that out, bearing in mind that we need to keep `-profile my_laptop` in the command going forward. + +```bash +nextflow run main.nf -profile my_laptop +``` + +You may not notice any real difference in how quickly this runs, since this is such a small workload. +But if you have a machine with few CPUs and you allocate a high number per process, you might see process calls getting queued behind each other. +This is because Nextflow will ensure we aren't using more CPUs than are available. + +!!! tip + + You can check the number of CPUs allocated to a given process by looking at the `.command.run` log in its work directory. + There will be a function called `nxf_launch()` that includes the command `docker run -i --cpu-shares 1024`, where `--cpu-shares` is the number of CPUs given to the process multiplied by 1024. + +You're probably wondering if you can set resource allocations per individual process, and the answer is of course yes, yes you can! +We'll show you how to do that in a moment. + +But first, let's talk about how you can find out how much CPU and memory your processes are likely to need. +The classic approach is to do resource profiling, meaning you run the workflow with some default allocations, record how much each process used, and from there, estimate how to adjust the base allocations. + +The truly excellent news on this front is that Nextflow includes built-in tools for doing this, and will happily generate a report for you on request. +Let's try that out. + +### 4.3. Run the workflow to generate a resource utilization report + +To have Nextflow generate the report automatically, simply add `-with-report .html` to your command line. + +```bash +nextflow run main.nf -profile my_laptop -with-report report-config-1.html +``` + +The report is an html file, which you can download and open in your browser. +Take a few minutes to look through the report and see if you can identify some opportunities for adjusting resources. +Make sure to click on the tabs that show the utilization results as a percentage of what was allocated. +There is some [documentation](https://www.nextflow.io/docs/latest/reports.html) describing all the available features. + +**TODO: insert images** + +One observation is that the `GATK_JOINTGENOTYPING` seems to be very hungry for CPU, which makes sense since it performs a lot of complex calculations. +So we could try boosting that and see if it cuts down on runtime. + +However, we seem to have overshot the mark with the memory allocations; all processes are only using a fraction of what we're giving them. +We should dial that back down and save some resources. + +### 4.3. Adjust resource allocations for a specific process + +We can specify resource allocations for a given process using the `withName` directive. +The syntax looks like this when it's by itself in a process block: + +```groovy title="Syntax" +process { + withName: 'GATK_JOINTGENOTYPING' { + cpus = 8 + } +} +``` + +Let's add that to the existing process block in the `nextflow.config` file. + +```groovy title="nextflow.config" linenums="11" +process { + // defaults for all processes + cpus = 2 + memory = 2.GB + // allocations for a specific process + withName: 'GATK_JOINTGENOTYPING' { + cpus = 8 + } +} +``` + +With that specified, the default settings will apply to all processes **except** the `GATK_JOINTGENOTYPING` process, which is a special snowflake that gets a lot more CPU. +Hopefully that should have an effect. + +### 4.4. Run again with the modified configuration + +Let's run the workflow again with the modified configuration and with the reporting flag turned on, but notice we're giving the report a different name so we can differentiate them. + +```bash +nextflow run main.nf -profile my_laptop -with-report report-config-2.html +``` + +Once again, you probably won't notice a substantial difference in runtime, because this is such a small workload and the tools spend more time in ancillary tasks than in performing the 'real' work. + +However, the second report shows that our resource utilization is more balanced now, and the runtime of the `GATK_JOINTGENOTYPING` process has been cut in half. +We probably didn't need to go all the way to 8 CPUs, but since there's only one call to that process, it's not a huge drain. + +**TODO: screenshots?** + +As you can see, this approach is useful when your processes have different resource requirements. It empowers you to can right-size the resource allocations you set up for each process based on actual data, not guesswork. + +!!!note + + This is just a tiny taster of what you can do to optimize your use of resources. + Nextflow itself has some really neat [dynamic retry logic](https://training.nextflow.io/basic_training/debugging/#dynamic-resources-allocation) built in to retry jobs that fail due to resource limitations. + Additionally, the Seqera Platform offers AI-driven tooling for optimizing your resource allocations automatically as well. + + We'll cover both of those approaches in an upcoming part of this training course. + +That being said, there may be some constraints on what you can (or must) allocate depending on what computing executor and compute infrastructure you're using. For example, your cluster may require you to stay within certain limits that don't apply when you're running elsewhere. + +### 4.5. Add resource limits to an HPC profile + +You can use the `resourceLimits` directive to set the relevant limitations. The syntax looks like this when it's by itself in a process block: + +```groovy title="Syntax" +process { + resourceLimits = [ + memory: 750.GB, + cpus: 200, + time: 30.d + ] +} +``` + +Let's add this to the `univ_hpc` profile we set up earlier. + +_Before:_ ```groovy title="nextflow.config" + univ_hpc { + process.executor = 'slurm' + conda.enabled = true + } +``` + +_After:_ + +```groovy title="nextflow.config" + univ_hpc { + process.executor = 'slurm' + conda.enabled = true + process.resourceLimits = [ + memory: 750.GB, + cpus: 200, + time: 30.d + ] + } +``` + +We can't test this since we don't have a live connection to Slurm in the Gitpod environment. +However, you can try running the workflow with resource allocations that exceed these limits, then look up the `sbatch` command in the `.command.run` script file. +You should see that the requests that actually get sent to the executor are capped at the values specified by `resourceLimits`. + +!!!note + + The nf-core project has compiled a [collection of configuration files](https://nf-co.re/configs/) shared by various institutions around the world, covering a wide range of HPC and cloud executors. + + Those shared configs are valuable both for people who work there and can therefore just utilize their institution's configuration out of the box, and for people who are looking to develop a configuration for their own infrastructure. + +### Takeaway + +You know how to allocate process resources, tweak those allocations based on the utilization report, and use a profile to adapt the allocations to the compute environment. + +### What's next? + +Configuring the parameters destined for the tools and operations wrapped within processes. + +--- + +## 5. Configure workflow parameters + +So far we've been exploring options for configuring how Nextflow behaves in terms of executing the work. +That's all well and good, but how do we manage the parameters that are meant for the workflow itself, and the tools it calls within the processes? +That is also something we should be able to do without editing code files every time we want to run on some new data or switch to a different set of reference files. + +As it turns out, there's a lot of overlap between this kind of configuration and the infrastructure configuration, starting with the `nextflow.conf` file, which can also house default values for command line parameters. + +### 5.1. Move the default parameter declarations to the configuration file + +We originally stored all our default parameter values in the workflow script itself, but we can move them out into the `nextflow.conf` file if we prefer. + +So let's cut this set of params out of `main.nf`: + +```groovy title="main.nf" linenums="3" +/* + * Pipeline parameters + */ + +// Primary input (file of input files, one per line) +params.reads_bam = "${projectDir}/data/sample_bams.txt" + +// Accessory files +params.reference = "${projectDir}/data/ref/ref.fasta" +params.reference_index = "${projectDir}/data/ref/ref.fasta.fai" +params.reference_dict = "${projectDir}/data/ref/ref.dict" +params.intervals = "${projectDir}/data/ref/intervals.bed" + +// Base name for final output file +params.cohort_name = "family_trio" +``` + +And let's stick it into the `nextflow.config` file. + +!!!note + + It doesn't really matter where we put it into the file, as long as we keep the params together and avoid mixing them in with the infrastructure configuration, for the sake of readability. + So putting it at the end will do just fine. + +### 5.2. Run the workflow with `-resume` to verify that it still works + +Let's check that we haven't broken anything, and let's include the `-resume` flag. + +```bash +nextflow run main.nf -profile my_laptop -resume +``` + +Not only does everything work, but all of the process calls are recognized as having been run previously. + +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [modest_kay] DSL2 - revision: 328869237b + +[d6/353bb0] SAMTOOLS_INDEX (3) [100%] 3 of 3, cached: 3 ✔ +[dc/2a9e3f] GATK_HAPLOTYPECALLER (2) [100%] 3 of 3, cached: 3 ✔ +[fe/a940b2] GATK_JOINTGENOTYPING [100%] 1 of 1, cached: 1 ✔ +``` + +Indeed, having moved the parameter values to a different file changes nothing to the command submission that Nextflow generates. The resumability of the pipeline is preserved. + +### 5.3. Streamline the syntax of the parameter defaults + +Now that our default parameter declarations are in `nextflow.config`, we can switch to using a more structured syntax using a `params` block. That allows us to remove the repeated `params.`. + +```groovy title="nextflow.config" linenums="35" +/* + * Pipeline parameters + */ + +params { + // Primary input (file of input files, one per line) + reads_bam = "${projectDir}/data/sample_bams.txt" + + // Accessory files + reference = "${projectDir}/data/ref/ref.fasta" + reference_index = "${projectDir}/data/ref/ref.fasta.fai" + reference_dict = "${projectDir}/data/ref/ref.dict" + intervals = "${projectDir}/data/ref/intervals.bed" + + // Base name for final output file + cohort_name = "family_trio" +} +``` + +Feel free to re-run this with the same command as above to verify that it works and still preserves the resumability of the pipeline. + +At this point, you may be wondering how to provide actual data and reference files to run this workflow for real, since what we've put in here is just a tiny test set. + +There are several options. +As we mentioned earlier (see note at the start of this page), you can override the defaults specified in the `nextflow.config` file by providing directives or parameter values on the command line, or by importing other configuration files. + +In this particular case, the best solution is to use a parameter file, which is a JSON file containing key-value pairs for all of the parameters you want to supply values for. + +### 5.4. Using a parameter file to override defaults + +We provide a parameter file in the project directory, called `demo-params.json`, which contains key-value pairs for all of the parameters our workflow expects. +The values are the same input files and reference files we've been using so far. + +```json title="demo-params.json" linenums="1" +{ + "reads_bam": "data/sample_bams.txt", + "reference": "data/ref/ref.fasta", + "reference_index": "data/ref/ref.fasta.fai", + "reference_dict": "data/ref/ref.dict", + "intervals": "data/ref/intervals.bed", + "cohort_name": "family_trio" +} +``` + +To run the workflow with this parameter file, simply add `-params-file demo-params.json` to the base command. + +```bash +nextflow run main.nf -profile my_laptop -params-file demo-params.json +``` + +It works! And as expected, this produces the same outputs as previously. + +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [marvelous_mandelbrot] DSL2 - revision: 328869237b + +executor > local (7) +[63/23a827] SAMTOOLS_INDEX (1) [100%] 3 of 3 ✔ +[aa/60aa4a] GATK_HAPLOTYPECALLER (2) [100%] 3 of 3 ✔ +[35/bda5eb] GATK_JOINTGENOTYPING [100%] 1 of 1 ✔ +``` + +However, you may be thinking, well, did we really override the configuration? How would we know, since those were the same files? + +### 5.6. Remove or generalize default values from `nextflow.config` + +Let's strip out all the file paths from the `params` block in `nextflow.config`, replacing them with `null`, and replace the `cohort_name` value with something more generic. + +_Before:_ + +```groovy title="nextflow.config" linenums="39" +params { + // Primary input (file of input files, one per line) + reads_bam = "${projectDir}/data/sample_bams.txt" + + // Accessory files + reference = "${projectDir}/data/ref/ref.fasta" + reference_index = "${projectDir}/data/ref/ref.fasta.fai" + reference_dict = "${projectDir}/data/ref/ref.dict" + intervals = "${projectDir}/data/ref/intervals.bed" + + // Base name for final output file + cohort_name = "family_trio" +} +``` + +_After:_ + +```groovy title="nextflow.config" linenums="39" +params { + // Primary input (file of input files, one per line) + reads_bam = null + + // Accessory files + reference = null + reference_index = null + reference_dict = null + intervals = null + + // Base name for final output file + cohort_name = "my_cohort" +} +``` + +Now, if you run the same command again, it will still work. +So yes, we're definitely able to pull those parameter values from the parameter file. + +This is great because, with the parameter file in hand, we'll now be able to provide parameter values at runtime without having to type massive command lines **and** without modifying the workflow nor the default configuration. + +That being said, it was nice to be able to demo the workflow without having to keep track of filenames and such. Let's see if we can use a profile to replicate that behavior. + +### 5.7. Create a demo profile + +Yes we can! We just need to retrieve the default parameter declarations as they were written in the original workflow (with the `params.*` syntax) and copy them into a new profile that we'll call `demo`. + +_Before:_ + +```groovy title="nextflow.config" linenums="3" +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true + } + my_laptop { + process.executor = 'local' + docker.enabled = true + } + univ_hpc { + process.executor = 'slurm' + conda.enabled = true + process.resourceLimits = [ + memory: 750.GB, + cpus: 200, + time: 30.d + ] + } +} +``` + +_After:_ + +```groovy title="nextflow.config" linenums="3" profiles { - docker { + docker_on { docker.enabled = true - conda.enabled = false } - conda { - docker.enabled = false + conda_on { conda.enabled = true } - local { + my_laptop { process.executor = 'local' + docker.enabled = true } - slurm { + univ_hpc { process.executor = 'slurm' + conda.enabled = true + process.resourceLimits = [ + memory: 750.GB, + cpus: 200, + time: 30.d + ] + } + demo { + // Primary input (file of input files, one per line) + params.reads_bam = "data/sample_bams.txt" + + // Accessory files + params.reference = "data/ref/ref.fasta" + params.reference_index = "data/ref/ref.fasta.fai" + params.reference_dict = "data/ref/ref.dict" + params.intervals = "data/ref/intervals.bed" + + // Base name for final output file + params.cohort_name = "family_trio" } } ``` -Now run the pipeline using two profiles, `docker` and `local`: +As long as we distribute the data bundle with the workflow code, this will enable anyone to quickly try out the workflow without having to supply their own inputs or pointing to the parameter file. + +### 5.8. Run with the demo profile + +Let's try that out: ```bash -nextflow run seqeralabs/nf-hello-gatk -r main -profile docker,local +nextflow run main.nf -profile my_laptop,demo +``` + +And it works perfectly! + +```console title="Output" + N E X T F L O W ~ version 24.02.0-edge + + ┃ Launching `main.nf` [cheesy_shaw] DSL2 - revision: 328869237b + +executor > local (7) +[4f/5ea14f] SAMTOOLS_INDEX (1) [100%] 3 of 3 ✔ +[fc/761e86] GATK_HAPLOTYPECALLER (3) [100%] 3 of 3 ✔ +[8a/2f498f] GATK_JOINTGENOTYPING [100%] 1 of 1 ✔ ``` -We have returned to the original configuration of using Docker containers with local execution. -However, now we can use profiles to switch to a different software packaging system (conda) or a different executor (slurm) with a single command-line option. +Imagine what we can do with this tooling in place. +For example, we could also add profiles with popular sets of reference files to save people the trouble of providing their own. ### Takeaway -You now know how to change the executor in Nextflow. +You know how to manage parameter defaults, override them at runtime using a parameter file, and set up profiles. ### What's next? -Well done! You've successfully modified the execution of a pipeline _without altering a single line of code_. This highlights the power of Nextflow's configuration; enabling you to control how the pipeline runs without changing what it runs. Use this flexibility to adapt your pipeline to run in any environment. +Celebrate and relax. 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z_bz*9!*TjSp0GWzL!9Azd+{woh)*pzPg%LvU1)5@v_+>di#YR&UR_NZ(Wn|P>yYJ*Xx|`R`#j&B-C6uJE+3@c+ z$OL1f{PM#DK z@dw1~9Rm#M3bHX(q?MAh?nFR456fhJJM$(lO)a1>Qwrvxr|oPq(?QPEbM|=jD06h9 zFgL;h{bu&a7Sw>9KTtp>IgZrzmk3_Ob@gWxzSSmYj?ejDa?|UB0SRES?!npS&g#+8 zjjn++I$+Fo*)^Eeh;~W7dkH$i$jnv68_3h4%cKdNBPy@i|zGtmB zsgA1Oz5P@kr>#!C^nMNy z&3&j}Y_8&NK79vSh-N6bM^``gOGWc9-OH=CP%H=(k}F3P7l@5h#@c1`>L`~tUEbw% zbVXnQ5#Ixd6#9pxe3YNGY>7u<0@u-L6E9_aa*wO`D&qwbn=i3^8K7ks%?GvKWhSqj zR_&xhO-g>u$dk#Pu^%yMJC7XoE4(lb@$2a1lZ*K+!T8xTC^iJ|gPl#};2}8a89va$ zF}6*jC;WQCigb{$dZHB(3_4gWli$S1iulOyTgT>@i@k>>5~VYhYlPSgn<^dAUgoBl zQrB^AUs=^i`L$0&v}X43>7;IDTl?0C5iXL{(AuxJ;kWsY`KJql!*R1EA?8~np5R3w z`h6n&c7!HP!?*T4%i%1R$IJCPBa47=!MA6qet)neHXy;wa+ol%wT$n+_Af(*peZ0X zyqbzGhRVXXN2ZS?f=nu{RV#JpOUi+lUO#p@N!PVIBCKBTPu_)d^3C=3slP^BENs++ zSt&KC3`*L*?jt{#=REwuoWh`Wqm!OrKsyaK;K=<>7?!nWNu>VvRUy!`8*^F5?^M6B zNLh7igwj4oPLHh4NG{Wx*E?&mK6}NFuy4Hd(-w+RHzB>haMZR4{DSaV86mpa%`2r; zI(dEWi<>yQ#xuQ-I-aS95MRj_dmWKgzpJAvscl+`&rYOSn~A=}uPp%O9Bqi<4qFn^=;)#8g zs@!~Y78Hq=0K1+4fg^i@BSoY4D1Jl+|@Gslbo2ZO<<=Yn9MQ#{Ec5=1)Vk;M9_Xp zxU9gx7SrGV6|_u3TYz+O7!pD%8@u?l^40^BzZ__u4YOYL&0lx(*Z(NX0pBF;8K?FC zwtF~v{eA{G`1$?vzX&RSzZ?Ja3+} + + + + + + + + + + [pedantic_celsius] Nextflow Workflow Report + + + + +

+ +
+
+

Nextflow workflow report

+

[pedantic_celsius]

+ +
+ Workflow execution completed successfully! +
+ +
+
Run times
+
+ 26-Oct-2024 23:00:05 - + 26-Oct-2024 23:00:34 + (duration: + 28.5s) +
+ +
+
+
+   7 succeeded   +
+
+   0 cached   +
+
+   0 ignored   +
+
+   0 failed   +
+
+
+ +
Nextflow command
+
+ 
nextflow run main.nf -profile my_laptop -with-report report-config-1.html
+
+
+ +
+
CPU-Hours
+
(a few seconds)
+ +
Launch directory
+
+ /workspace/gitpod/hello-nextflow/projectC +
+ +
Work directory
+
+ /workspace/gitpod/hello-nextflow/projectC/work +
+ +
Project directory
+
+ /workspace/gitpod/hello-nextflow/projectC +
+ +
Script name
+
main.nf
+ +
Script ID
+
+ 950a6d78a8bd595a190c65cd064b432d +
+ +
Workflow session
+
+ 7b5a2539-acdb-40e7-af11-bdd8d821e112 +
+ +
Workflow profile
+
my_laptop
+ +
Nextflow version
+
+ version 24.02.0-edge, build 5907 (10-03-2024 19:56 UTC) +
+
+
+
+ +
+

Resource Usage

+

+ These plots give an overview of the distribution of resource + usage for each process. +

+ +

CPU

+ +
+
+
+
+
+
+
+
+ +

Memory

+ +
+
+
+
+
+
+
+
+
+
+
+ +

Job Duration

+ +
+
+
+
+
+
+
+
+ +

I/O

+ +
+
+
+
+
+
+
+
+
+ +
+
+

Tasks

+

+ This table shows information about each task in the + workflow. Use the search box on the right to filter rows for + specific values. Clicking headers will sort the table by + that value and scrolling side to side will reveal more + columns. +

+
+ + +
+
+
+
+
+ +
+ (tasks table omitted because the dataset is too big) +
+
+ +
+
+ Generated by + Nextflow, + version 24.02.0-edge +
+
+ + + + diff --git a/hello-nextflow/projectC/intermediates/report-config-2.html b/hello-nextflow/projectC/intermediates/report-config-2.html new file mode 100644 index 00000000..c2892b53 --- /dev/null +++ b/hello-nextflow/projectC/intermediates/report-config-2.html @@ -0,0 +1,261498 @@ + + + + + + + + + + + [awesome_fermi] Nextflow Workflow Report + + + + + + +
+
+

Nextflow workflow report

+

[awesome_fermi]

+ +
+ Workflow execution completed successfully! +
+ +
+
Run times
+
+ 26-Oct-2024 23:03:28 - + 26-Oct-2024 23:03:53 + (duration: + 24.8s) +
+ +
+
+
+   7 succeeded   +
+
+   0 cached   +
+
+   0 ignored   +
+
+   0 failed   +
+
+
+ +
Nextflow command
+
+ 
nextflow run main.nf -profile my_laptop -with-report report-config-2.html
+
+
+ +
+
CPU-Hours
+
(a few seconds)
+ +
Launch directory
+
+ /workspace/gitpod/hello-nextflow/projectC +
+ +
Work directory
+
+ /workspace/gitpod/hello-nextflow/projectC/work +
+ +
Project directory
+
+ /workspace/gitpod/hello-nextflow/projectC +
+ +
Script name
+
main.nf
+ +
Script ID
+
+ 950a6d78a8bd595a190c65cd064b432d +
+ +
Workflow session
+
+ 8242639b-0c16-4575-91cc-13b125fe9f10 +
+ +
Workflow profile
+
my_laptop
+ +
Nextflow version
+
+ version 24.02.0-edge, build 5907 (10-03-2024 19:56 UTC) +
+
+
+
+ +
+

Resource Usage

+

+ These plots give an overview of the distribution of resource + usage for each process. +

+ +

CPU

+ +
+
+
+
+
+
+
+
+ +

Memory

+ +
+
+
+
+
+
+
+
+
+
+
+ +

Job Duration

+ +
+
+
+
+
+
+
+
+ +

I/O

+ +
+
+
+
+
+
+
+
+
+ +
+
+

Tasks

+

+ This table shows information about each task in the + workflow. Use the search box on the right to filter rows for + specific values. Clicking headers will sort the table by + that value and scrolling side to side will reveal more + columns. +

+
+ + +
+
+
+
+
+ +
+ (tasks table omitted because the dataset is too big) +
+
+ +
+
+ Generated by + Nextflow, + version 24.02.0-edge +
+
+ + + + diff --git a/hello-nextflow/projectC/main.nf b/hello-nextflow/projectC/main.nf new file mode 100644 index 00000000..439b643e --- /dev/null +++ b/hello-nextflow/projectC/main.nf @@ -0,0 +1,144 @@ +#!/usr/bin/env nextflow + +/* + * Pipeline parameters + */ + +// Primary input (file of input files, one per line) +params.reads_bam = "${projectDir}/data/sample_bams.txt" + +// Accessory files +params.reference = "${projectDir}/data/ref/ref.fasta" +params.reference_index = "${projectDir}/data/ref/ref.fasta.fai" +params.reference_dict = "${projectDir}/data/ref/ref.dict" +params.intervals = "${projectDir}/data/ref/intervals.bed" + +// Base name for final output file +params.cohort_name = "family_trio" + +/* + * Generate BAM index file + */ +process SAMTOOLS_INDEX { + + container 'community.wave.seqera.io/library/samtools:1.20--b5dfbd93de237464' + + publishDir 'results_genomics', mode: 'symlink' + + input: + path input_bam + + output: + tuple path(input_bam), path("${input_bam}.bai") + + """ + samtools index '$input_bam' + """ +} + +/* + * Call variants with GATK HaplotypeCaller + */ +process GATK_HAPLOTYPECALLER { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + + publishDir 'results_genomics', mode: 'symlink' + + input: + tuple path(input_bam), path(input_bam_index) + path ref_fasta + path ref_index + path ref_dict + path interval_list + + output: + path "${input_bam}.g.vcf" + path "${input_bam}.g.vcf.idx" + + """ + gatk HaplotypeCaller \ + -R ${ref_fasta} \ + -I ${input_bam} \ + -O ${input_bam}.g.vcf \ + -L ${interval_list} \ + -ERC GVCF + """ +} + +/* + * Combine GVCFs into GenomicsDB datastore and run joint genotyping to produce cohort-level calls + */ +process GATK_JOINTGENOTYPING { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + + publishDir 'results_genomics', mode: 'symlink' + + input: + path all_gvcfs + path all_idxs + path interval_list + val cohort_name + path ref_fasta + path ref_index + path ref_dict + + output: + path "${cohort_name}.joint.vcf" + path "${cohort_name}.joint.vcf.idx" + + script: + def gvcfs_line = all_gvcfs.collect { gvcf -> "-V ${gvcf}" }.join(' ') + """ + gatk GenomicsDBImport \ + ${gvcfs_line} \ + -L ${interval_list} \ + --genomicsdb-workspace-path ${cohort_name}_gdb + + gatk GenotypeGVCFs \ + -R ${ref_fasta} \ + -V gendb://${cohort_name}_gdb \ + -L ${interval_list} \ + -O ${cohort_name}.joint.vcf + """ +} + +workflow { + + // Create input channel from a text file listing input file paths + reads_ch = Channel.fromPath(params.reads_bam).splitText() + + // Load the file paths for the accessory files (reference and intervals) + ref_file = file(params.reference) + ref_index_file = file(params.reference_index) + ref_dict_file = file(params.reference_dict) + intervals_file = file(params.intervals) + + // Create index file for input BAM file + SAMTOOLS_INDEX(reads_ch) + + // Call variants from the indexed BAM file + GATK_HAPLOTYPECALLER( + SAMTOOLS_INDEX.out, + ref_file, + ref_index_file, + ref_dict_file, + intervals_file + ) + + // Collect variant calling outputs across samples + all_gvcfs_ch = GATK_HAPLOTYPECALLER.out[0].collect() + all_idxs_ch = GATK_HAPLOTYPECALLER.out[1].collect() + + // Combine GVCFs into a GenomicsDB data store and apply joint genotyping + GATK_JOINTGENOTYPING( + all_gvcfs_ch, + all_idxs_ch, + intervals_file, + params.cohort_name, + ref_file, + ref_index_file, + ref_dict_file + ) +} \ No newline at end of file diff --git a/hello-nextflow/projectC/nextflow.config b/hello-nextflow/projectC/nextflow.config new file mode 100644 index 00000000..6f89ad50 --- /dev/null +++ b/hello-nextflow/projectC/nextflow.config @@ -0,0 +1,2 @@ +docker.enabled = true +docker.fixOwnership = true \ No newline at end of file diff --git a/hello-nextflow/projectM/demo-params.json b/hello-nextflow/projectM/demo-params.json new file mode 100644 index 00000000..2162a750 --- /dev/null +++ b/hello-nextflow/projectM/demo-params.json @@ -0,0 +1,8 @@ +{ + "reads_bam": "data/sample_bams.txt", + "reference": "data/ref/ref.fasta", + "reference_index": "data/ref/ref.fasta.fai", + "reference_dict": "data/ref/ref.dict", + "intervals": "data/ref/intervals.bed", + "cohort_name": "family_trio" +} diff --git a/hello-nextflow/projectM/main.nf b/hello-nextflow/projectM/main.nf new file mode 100644 index 00000000..3925e4f4 --- /dev/null +++ b/hello-nextflow/projectM/main.nf @@ -0,0 +1,131 @@ +#!/usr/bin/env nextflow + +/* + * Generate BAM index file + */ +process SAMTOOLS_INDEX { + + container "community.wave.seqera.io/library/samtools:1.20--b5dfbd93de237464" + conda "bioconda::samtools=1.20" + + publishDir 'results_genomics', mode: 'symlink' + + input: + path input_bam + + output: + tuple path(input_bam), path("${input_bam}.bai") + + """ + samtools index '$input_bam' + """ +} + +/* + * Call variants with GATK HaplotypeCaller + */ +process GATK_HAPLOTYPECALLER { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + conda "bioconda::gatk4=4.5.0.0" + + publishDir 'results_genomics', mode: 'symlink' + + input: + tuple path(input_bam), path(input_bam_index) + path ref_fasta + path ref_index + path ref_dict + path interval_list + + output: + path "${input_bam}.g.vcf" + path "${input_bam}.g.vcf.idx" + + """ + gatk HaplotypeCaller \ + -R ${ref_fasta} \ + -I ${input_bam} \ + -O ${input_bam}.g.vcf \ + -L ${interval_list} \ + -ERC GVCF + """ +} + +/* + * Combine GVCFs into GenomicsDB datastore and run joint genotyping to produce cohort-level calls + */ +process GATK_JOINTGENOTYPING { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + conda "bioconda::gatk4=4.5.0.0" + + publishDir 'results_genomics', mode: 'symlink' + + input: + path all_gvcfs + path all_idxs + path interval_list + val cohort_name + path ref_fasta + path ref_index + path ref_dict + + output: + path "${cohort_name}.joint.vcf" + path "${cohort_name}.joint.vcf.idx" + + script: + def gvcfs_line = all_gvcfs.collect { gvcf -> "-V ${gvcf}" }.join(' ') + """ + gatk GenomicsDBImport \ + ${gvcfs_line} \ + -L ${interval_list} \ + --genomicsdb-workspace-path ${cohort_name}_gdb + + gatk GenotypeGVCFs \ + -R ${ref_fasta} \ + -V gendb://${cohort_name}_gdb \ + -L ${interval_list} \ + -O ${cohort_name}.joint.vcf + """ +} + +workflow { + + // Create input channel from a text file listing input file paths + reads_ch = Channel.fromPath(params.reads_bam).splitText() + + // Load the file paths for the accessory files (reference and intervals) + ref_file = file(params.reference) + ref_index_file = file(params.reference_index) + ref_dict_file = file(params.reference_dict) + intervals_file = file(params.intervals) + + // Create index file for input BAM file + SAMTOOLS_INDEX(reads_ch) + + // Call variants from the indexed BAM file + GATK_HAPLOTYPECALLER( + SAMTOOLS_INDEX.out, + ref_file, + ref_index_file, + ref_dict_file, + intervals_file + ) + + // Collect variant calling outputs across samples + all_gvcfs_ch = GATK_HAPLOTYPECALLER.out[0].collect() + all_idxs_ch = GATK_HAPLOTYPECALLER.out[1].collect() + + // Combine GVCFs into a GenomicsDB data store and apply joint genotyping + GATK_JOINTGENOTYPING( + all_gvcfs_ch, + all_idxs_ch, + intervals_file, + params.cohort_name, + ref_file, + ref_index_file, + ref_dict_file + ) +} \ No newline at end of file diff --git a/hello-nextflow/projectM/nextflow.config b/hello-nextflow/projectM/nextflow.config new file mode 100644 index 00000000..e86cfea4 --- /dev/null +++ b/hello-nextflow/projectM/nextflow.config @@ -0,0 +1,65 @@ +docker.fixOwnership = true + +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true + } + my_laptop { + process.executor = 'local' + docker.enabled = true + } + univ_hpc { + process.executor = 'slurm' + conda.enabled = true + process.resourceLimits = [ + memory: 750.GB, + cpus: 200, + time: 30.d + ] + } + demo { + // Primary input (file of input files, one per line) + params.reads_bam = "data/sample_bams.txt" + + // Accessory files + params.reference = "data/ref/ref.fasta" + params.reference_index = "data/ref/ref.fasta.fai" + params.reference_dict = "data/ref/ref.dict" + params.intervals = "data/ref/intervals.bed" + + // Base name for final output file + params.cohort_name = "family_trio" + } +} + +process { + // defaults for all processes + cpus = 2 + memory = 2.GB + // allocations for a specific process + withName: 'GATK_JOINTGENOTYPING' { + cpus = 8 + } +} + +/* + * Pipeline parameters + */ + +params { + // Primary input (file of input files, one per line) + reads_bam = null + + // Accessory files + reference = null + reference_index = null + reference_dict = null + intervals = null + + // Base name for final output file + cohort_name = "my_cohort" +} + diff --git a/hello-nextflow/projectT/demo-params.json b/hello-nextflow/projectT/demo-params.json new file mode 100644 index 00000000..2162a750 --- /dev/null +++ b/hello-nextflow/projectT/demo-params.json @@ -0,0 +1,8 @@ +{ + "reads_bam": "data/sample_bams.txt", + "reference": "data/ref/ref.fasta", + "reference_index": "data/ref/ref.fasta.fai", + "reference_dict": "data/ref/ref.dict", + "intervals": "data/ref/intervals.bed", + "cohort_name": "family_trio" +} diff --git a/hello-nextflow/projectT/main.nf b/hello-nextflow/projectT/main.nf new file mode 100644 index 00000000..3925e4f4 --- /dev/null +++ b/hello-nextflow/projectT/main.nf @@ -0,0 +1,131 @@ +#!/usr/bin/env nextflow + +/* + * Generate BAM index file + */ +process SAMTOOLS_INDEX { + + container "community.wave.seqera.io/library/samtools:1.20--b5dfbd93de237464" + conda "bioconda::samtools=1.20" + + publishDir 'results_genomics', mode: 'symlink' + + input: + path input_bam + + output: + tuple path(input_bam), path("${input_bam}.bai") + + """ + samtools index '$input_bam' + """ +} + +/* + * Call variants with GATK HaplotypeCaller + */ +process GATK_HAPLOTYPECALLER { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + conda "bioconda::gatk4=4.5.0.0" + + publishDir 'results_genomics', mode: 'symlink' + + input: + tuple path(input_bam), path(input_bam_index) + path ref_fasta + path ref_index + path ref_dict + path interval_list + + output: + path "${input_bam}.g.vcf" + path "${input_bam}.g.vcf.idx" + + """ + gatk HaplotypeCaller \ + -R ${ref_fasta} \ + -I ${input_bam} \ + -O ${input_bam}.g.vcf \ + -L ${interval_list} \ + -ERC GVCF + """ +} + +/* + * Combine GVCFs into GenomicsDB datastore and run joint genotyping to produce cohort-level calls + */ +process GATK_JOINTGENOTYPING { + + container "community.wave.seqera.io/library/gatk4:4.5.0.0--730ee8817e436867" + conda "bioconda::gatk4=4.5.0.0" + + publishDir 'results_genomics', mode: 'symlink' + + input: + path all_gvcfs + path all_idxs + path interval_list + val cohort_name + path ref_fasta + path ref_index + path ref_dict + + output: + path "${cohort_name}.joint.vcf" + path "${cohort_name}.joint.vcf.idx" + + script: + def gvcfs_line = all_gvcfs.collect { gvcf -> "-V ${gvcf}" }.join(' ') + """ + gatk GenomicsDBImport \ + ${gvcfs_line} \ + -L ${interval_list} \ + --genomicsdb-workspace-path ${cohort_name}_gdb + + gatk GenotypeGVCFs \ + -R ${ref_fasta} \ + -V gendb://${cohort_name}_gdb \ + -L ${interval_list} \ + -O ${cohort_name}.joint.vcf + """ +} + +workflow { + + // Create input channel from a text file listing input file paths + reads_ch = Channel.fromPath(params.reads_bam).splitText() + + // Load the file paths for the accessory files (reference and intervals) + ref_file = file(params.reference) + ref_index_file = file(params.reference_index) + ref_dict_file = file(params.reference_dict) + intervals_file = file(params.intervals) + + // Create index file for input BAM file + SAMTOOLS_INDEX(reads_ch) + + // Call variants from the indexed BAM file + GATK_HAPLOTYPECALLER( + SAMTOOLS_INDEX.out, + ref_file, + ref_index_file, + ref_dict_file, + intervals_file + ) + + // Collect variant calling outputs across samples + all_gvcfs_ch = GATK_HAPLOTYPECALLER.out[0].collect() + all_idxs_ch = GATK_HAPLOTYPECALLER.out[1].collect() + + // Combine GVCFs into a GenomicsDB data store and apply joint genotyping + GATK_JOINTGENOTYPING( + all_gvcfs_ch, + all_idxs_ch, + intervals_file, + params.cohort_name, + ref_file, + ref_index_file, + ref_dict_file + ) +} \ No newline at end of file diff --git a/hello-nextflow/projectT/nextflow.config b/hello-nextflow/projectT/nextflow.config new file mode 100644 index 00000000..e86cfea4 --- /dev/null +++ b/hello-nextflow/projectT/nextflow.config @@ -0,0 +1,65 @@ +docker.fixOwnership = true + +profiles { + docker_on { + docker.enabled = true + } + conda_on { + conda.enabled = true + } + my_laptop { + process.executor = 'local' + docker.enabled = true + } + univ_hpc { + process.executor = 'slurm' + conda.enabled = true + process.resourceLimits = [ + memory: 750.GB, + cpus: 200, + time: 30.d + ] + } + demo { + // Primary input (file of input files, one per line) + params.reads_bam = "data/sample_bams.txt" + + // Accessory files + params.reference = "data/ref/ref.fasta" + params.reference_index = "data/ref/ref.fasta.fai" + params.reference_dict = "data/ref/ref.dict" + params.intervals = "data/ref/intervals.bed" + + // Base name for final output file + params.cohort_name = "family_trio" + } +} + +process { + // defaults for all processes + cpus = 2 + memory = 2.GB + // allocations for a specific process + withName: 'GATK_JOINTGENOTYPING' { + cpus = 8 + } +} + +/* + * Pipeline parameters + */ + +params { + // Primary input (file of input files, one per line) + reads_bam = null + + // Accessory files + reference = null + reference_index = null + reference_dict = null + intervals = null + + // Base name for final output file + cohort_name = "my_cohort" +} +