Bring Nextflow apps to CAVATICA

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Overview

Nextflow is one of the most popular standards for describing reproducible scientific workflows that use software containers. If you already have tools or execution pipelines that are described in Nextflow, this page will provide details on how you can push them to CAVATICA and run your analysis at scale, using the full potential and benefits of the Seven Bridges execution environment.

Prerequisites

• An account on CAVATICA.
• Installed sbpack. For more details on what sbpack can do, how to install it and its main use cases, see About sbpack below.
• Docker image containing the app you want to run and its dependencies, available in a registry that is accessible by CAVATICA (such as the CAVATICA Image Registry). The full path of the image in the registry must be properly referenced in the app's Nextflow description. See how to create and upload a Docker image and make sure to edit the Nextflow code to use the image.

About sbpack

The primary use of sbpack is to provide an easy way to upload (sbpack) and download (sbpull) apps to/from any Seven Bridges powered platform. Since it is a command-line tool, it can be particularly useful as a part of continuous development and integration pipelines for bioinformatics apps, as it allows seamless automated deployment of new app versions to Seven Bridges environments. It works with apps described using the following workflow description standards:

• Common Workflow Language (CWL). Apart from enabling the standard app pull and push flows, also provides advanced functionalities such as resolution of linked processes, schemadefs and $includes and $imports.
• Nextflow. Adapts, prepares and pushes Nextflow apps for execution in Seven Bridges environments using a special sbpack_nf command.
• Workflow Description Language (WDL). Uses the sbpack_wdl command to convert and push WDL apps for execution in Seven Bridges environments.

To install sbpack, use the standard install method through pip:

pip install sbpack

Procedure

The procedure of publishing Nextflow apps for use on CAVATICA is a process that consists of the following two stages:

• Initial app conversion. In this step, your Nextflow app will be converted to a format that is executable on CAVATICA, but some benefits and functionalities, such as preselection of only specific files to keep as outputs in order to reduce storage costs, will remain unavailable as they are not supported by Nextflow. This is why it is strongly recommended to go through the next step.
• Optimizing the converted app for execution in Seven Bridges environments. The app that has been initially converted now contains an additional configuration file that you will use to define CAVATICA-specific options and fully optimize it for use in the Seven Bridges execution environment. Once the optimized configuration is prepared, the app configuration is pushed to CAVATICA again.

Initial app conversion

This step adapts the Nextflow app for execution on CAVATICA. It is performed by executing the sbpack_nf command in the following format:

sbpack_nf --profile PROFILE --appid APPID --workflow-path WORKFLOW_PATH --entrypoint file_name.nf

In the command above, replace the placeholders as follows:

• PROFILE is the CAVATICA profile containing the CAVATICA API endpoint and authentication token, as set in the Seven Bridges credentials file.
• APPID specifies the identifier of the app on CAVATICA, in the {user}/{project}/{app_name} format. The {user} part is your CAVATICA username. The {project} part is the project to which you want to push the app and {app_id} is the ID you want to assign to the app. For example, the full app ID can be rfranklin/my-new-project/my-nextflow-app. If the specified app ID does not exist, it will be created. If it exists, a new revision (version) of the app will be created.
• WORKFLOW_PATH needs to be replaced with the path where the Nextflow app files are located on your local machine.
• file_name.nf should be replaced with the name of the actual .nf file containing your app's Nextflow code.
  Here is a sample of the command:

sbpack_nf --profile cavatica --appid rfranklin/nextflow-project/test-app --workflow-path /Users/rfranklin/apps/nextflow/demo --entrypoint app.nf

Once executed successfully, this command will convert the Nextflow app for use on CAVATICA and push it to the CAVATICA project specified as the value of the --appid argument. The local directory specified as the value of --workflow-path will now contain additional nextflow_schema.json and sb_nextflow_schema.yaml files. The sb_nextflow_schema.yaml file contains configuration parameters that can be adjusted and optimized for execution on CAVATICA.

Optionally, to avoid pushing the app to CAVATICA at this stage and perform optimizations for the Seven Bridges execution environment beforehand, use the --dump-sb-app flag at the end of the command. For a full list of available arguments to the sbpack_nf command, see the sbpack_nf command reference.

Optimizing the converted app for execution in Seven Bridges environments

When you have performed the initial conversion step, the generated sb_nextflow_schema.yaml file is important as it contains confguration parameters that will help you optimize the app for execution on CAVATICA. The file consists of the following major sections:

• The initial section that includes general app information and the documentation content describing the app (if any):
  • app_content: Contains details about app's package and Nextflow file:  
    • code_package: CAVATICA ID of the file that contains the Nextflow code. This is replaced by the git_pull key if the --no-package option was used to set a git repository as the source of the app's code. See the sbpack_nf command reference for details.
    • entrypoint: Relative path to the file containing the Nextflow code, relative to the root directory of the ZIP file defined in code_package. Usually main.nf.
    • executor_version: Version of the Nextflow executor you want to run your code (e.g. 21.10.5). If not specified, the version 22.04.4 will be used.
  • class: Defines the type of workflow description language used for the app. The value will always be nextflow for Nextflow apps.
  • cwlVersion: Defines the version of CWL used to describe the app. The value will always be None for Nextflow apps.
  • doc: The Markdown-formatted text describing the app. 
  • The inputs section that defines details of the app inputs.
  • The outputs section that defines details of app outputs.
  • The requirements section that defines app execution requirements such as initial working directory.

Configuring inputs

Each of the app inputs that is present in the inputs section contains the following basic details:

• id: Unique identifier of the input.
• inputBinding: Defines the mapping of the input to the command line of the app that is being executed. If inputBinding is omitted, the input is made available in the execution environment, but is not passed on to the Nextflow executor.
  • prefix: The command line argument that takes the value provided on the input. Inputs that have inputBinding.prefix defined will have their value passed on to the Nextflow executor via the command line. For example, if you provide a value for a Nextflow param named input_file, prefix would be defined as --input_file.
• default: The default value for the input. If the input value is not set on task execution, this default value is taken and passed on to the executor as defined with inputBinding.prefix.
• label: Text description of the input. 
• sbg:toolDefaultValue: Default value of the input in the Nextflow workflow. Value provided here is not used in execution and is descriptive (for information purpose) only.
• sbg:fileTypes: Comma separated (with spaces) value of file extensions that are used in the file picker when setting up tasks. For example: sbg:fileTypes: “FASTQ, FASTQ.GZ".
• type: The type of value expected on the input.
  To accommodate for the transition between Nextflow and the Seven Bridges execution environment, the sb_nextflow_schema.yaml file will always contain an additional input whose ID is auxiliary_files, which contains the list of files not added as explicit workflow inputs but are required for workflow execution. To enable proper execution on CAVATICA, please do not remove this input from sb_nextflow_schema.yaml. Learn more about available types of inputs.

Example: File input

Due to the way Nextflow treats file inputs, when an app is converted and the sb_nextflow_schema.yaml file is created, file inputs are treated as strings, as shown in the code below:

type:
    - string

To make the app work properly on CAVATICA, this needs to be changed as follows:

type:
    - File

Configuring outputs

In addition to executing Nextflow apps on CAVATICA, you also need to optimize app outputs to produce and save only files that match the defined criteria, extending the standard Nextflow behavior that does not offer strict output location selection. To achieve this and be able to further configure your app outputs, see the details about configuration parameters contained in the outputs section of the sb_nextflow_schema.yaml file:

• id: Unique identifier of the output. You can change this value to provide a more adequate and descriptive one if necessary.
• outputBinding: Defines the glob expression or pattern that will be used to select the output directory.
  • glob: The glob expression that defines the items to keep as outputs on the output port.
• type: The type of output value.

Example: Configuring a hard-coded output directory name

The sb_nextflow_schema.yaml file always contains one automatically generated app output:

outputs:
-   id: nf_workdir
    outputBinding:
        glob: work
    type: Directory

To configure the output to fetch the directory in which your app produces its output files, replace the values as follows:

outputs:
-   id: output_dir
    outputBinding:
        glob: 'outputs'
    type: Directory

In the example above, replace output_dir with an ID that describes your output and replace outputs with the directory where the app you are executing outputs its results.

Example: Configuring a dynamic output directory name

Apart from hard-coding the name of your output directory, you can also use the sb_nextflow_schema.yaml file to set the name of the output directory by defining it in an app input, provided that the tool itself supports the option of defining the output directory name using the corresponding input argument and its value. The first step is to define the input that takes the output directory name (in the sb_nextflow_schema.yaml inputs section):

-   id: outdir
    inputBinding:
        prefix: --outdir
    type:
    - string
    - 'null'

Once you have defined the input, define an output, where the output directory glob will be a variable that gets the value defined in the input above.

outputs:
-   id: output_directory
    outputBinding:
        glob: $(inputs.outdir)
    type: Directory

The $(inputs.outdir) value is a variable that will be replaced with the actual value entered in the outdir input when the app is executed.

Configuring requirements

The requirements sections is primarily used for two execution-related parameters:

• Setting input staging (making input files available in the app's working directory)
• Setting instances that are used for app executions on CAVATICA

Setting input staging

Files that are named as inputs to a tool are not, by default, in the tool's working directory. In most apps this access is sufficient, since most tools only need to read their input files, process the data contained in them, and write new output files on the basis of this data to their working directory. However, in some cases an app might require input files to be placed directly in its working directory. If this is the case with your app, modify the requirements section in the  sb_nextflow_schema.yaml file as follows:

requirements:
-   class: InitialWorkDirRequirement
    listing:
    - $(inputs.auxiliary_files)
	- $(inputs.in_transcriptome)

Entries under listing define files and directories that will be made available in the app’s working directory before the command is executed. The files and directories are usually defined as variables named after their respective input IDs, one of which, $(inputs.auxiliary_files), is automatically generated and added in the conversion step.

Another useful option is creation of a file directly in the working directory. This is done by defining entryname and entry keys in the InitialWorkDirRequirement class, as follows:

requirements:
- class: InitialWorkDirRequirement
  listing:
  - entryname: input_nanoseq.csv   
    entry: |
    ${
    if (inputs.auxiliary_files && !inputs.in_csv_file){
        var content = 'group,barcode';
        for (var i = 0; i  < inputs.auxiliary_files.length; i++){
            if (inputs.auxiliary_files[i].metadata['barcode']){
                var barcode = inputs.auxiliary_files[i].metadata['barcode'];
            }
            else {
                var barcode = '';
            }
            if (inputs.auxiliary_files[i].metadata['group']){
                var group = inputs.auxiliary_files[i].metadata['group'];
            }
            else {
                var group = '';
            }
            content = content.concat(group,',',barcode,'\\n');
        }
        return content
    }
    else {
        return ''
    }

In the example code above, entrynamedefines the name of the file generated in the working directory, which is input_nanoseq.csv, while entry contains a Javascript expression that populates the generated file by getting barcode and group metadata values from input files and concatenating them in a single CSV file. The expression can be defined to match your needs and intended use. Read more about dynamic expressions in tool descriptions or see some of the most common expression examples in our Javascript Cookbook.

Setting execution instances

Another useful option that is available for configuration in the hints section is the definition of the computation instance used for app execution on CAVATICA. This is also done by defining key-value pairs as follows:

hints:
- class: sbg:AWSInstanceType
  value: c4.8xlarge;ebs-gp2;2000

In this case, the workflow uses a c4.8xlarge instance with 2000 GB of attached EBS storage. The value consists of the following three parts (separated by ;):

• Instance type, e.g. c4.8xlarge.
• Attached disk type: always ebs-gp2 for all instances with EBS storage.
• Disk size in GB.

See the list of AWS instances that are available for task execution on CAVATICA. 

Pushing the optimized app configuration to CAVATICA

When you are done with changes to the sb_nextflow_schema.yaml file, push the optimized app configuration to CAVATICA. As we just making configuration changes to an app that has already been pushed to CAVATICA, this can be done using the regular sbpack command in the following format:

sbpack <profile-name> <app_id> <config_file>

In the command above, <profile-name> refers to the CAVATICA profile containing the CAVATICA API endpoint and authentication token, as set in the Seven Bridges credentials file. The <app_id> parameter specifies the identifier of the app on CAVATICA. Use the same  <app_id> you used in the initial conversion step. Finally, <config_file> is the sb_nextflow_schema.yaml in which you made app execution optimizations. The final command should be, for example:

sbpack cavatica-profile rfranklin/nextflow-project/test-app sb_nextflow_schema.yaml

This pushes the modified app configuration to CAVATICA and creates a new revision (version) of the app. Once this is done, you are ready to run a task using the app.

Copying Nextflow apps between projects on CAVATICA

When an app is on CAVATICA, you can copy it and use it on other CAVATICA projects. To copy Nextflow apps between projects, use the sbcopy command that is a part of the sbpack utility:

sbcopy [--profile PROFILE] --appid APPID --projectid PROJECTID

The command takes the following arguments:

• PROFILE: refers to the CAVATICA profile containing the CAVATICA API endpoint and authentication token, as set in the Seven Bridges credentials file.
• APPID: specifies the identifier of the app on CAVATICA. Takes the form {user}/{project}/{app_id}. The {user} part is the CAVATICA username of the project owner; if you created the project, it will be your username. The {project} part is the source project where the app is located and {app_id} is the ID of the app you want to copy; for example rfranklin/my-new-project/my-nextflow-app.
• PROJECTID: is the identifier of the destination project where the app will be copied. Takes the form of {user}/{project}.

The final command should be, for example:

sbcopy cavatica-profile rfranklin/nextflow-project/test-app jsmith/my-nextflow-project

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Note that Nextflow app copies made through standard visual interface or API methods instead of using sbcopy will still point to the originally pushed code package and the original project where it is located. This might cause failures due to lack of permissions, if users who need to run the copied instances of the app aren't added to the project where the original code package is located. To avoid this, please use sbcopy to copy Nextflow apps between projects on CAVATICA, as described above.

Updating already converted and optimized apps

If you have already converted your app, made optimizations in the sb_nextflow_schema.yaml file, and pushed the app to CAVATICA, all subsequent updates to the app's Nextflow code and the process of propagating the update to CAVATICA are quite straightforward. If the updates you made do not require changes to manually configured parameters in the sb_nextflow_schema.yaml file (such as inputs, outputs, requirements, etc.), create a new code package by running a command in the following format:

sbpack_nf --profile PROFILE_NAME --appid APPID --workflow-path WORKFLOW_PATH --entrypoint ENTRYPOINT --sb-schema SB_SCHEMA

This command is almost the same as the initial app conversion step, but differs in the additional --sb-schema argument. This argument allows you to provide and reuse an existing sb_nextflow_schema.yaml configuration file where you have already made optimizations (configuration of inputs, outputs, requirements, etc.) for the execution of your app on CAVATICA. The command will generate a new code package based on your updated Nextflow code provided through --workflow-path and --entrypoint and the YAML or JSON configuration file provided through --sb-schema, and push the updated app to CAVATICA creating a new revision (version).

sbpack_nf command reference

Here is a list describing all available arguments od the sbpack_nf command that is used to convert and push Nextflow apps for execution on CAVATICA.

Important notes for executing Nextflow apps on CAVATICA

• Workflows are executed in Local mode. Make sure your workflow can run in Local mode before porting it to CAVATICA.
• Use of Docker is required. See how to create and upload a Docker image containing your app and make sure to edit the Nextflow code to use the newly created image. If the Docker image is not specified for a process, a default alpine image will be used.
• Default Docker image is enforced using the Nextflow executor -with-docker parameter. Note that this is a setting that can’t be changed and it will override the docker.container value in nextflow.config. As an example of good general practice, we advise specifying a container for each individual process. If a workflow does have the image specified in nextflow.config, the nextflow.config file can be slightly modified, so that the setting does not get ignored on CAVATICA. For example:

process.container = 'nfcore/atacseq:1.2.1'

needs to be replaced with:

process {
    withName: '!foo' { container = 'nfcore/atacseq:1.2.1'}
}

• Execution is done in a dedicated working directory and all the Nextflow work is done in the work directory inside the working directory. Avoid using and relying on hard-coded paths in workflows.
• If you need to explicitly enable DSL version 1, add nextflow.enable.dsl=1 at the beginning of your application's code or follow these instructions from the official Nextflow documentation.

Differences between running CWL and Nextflow apps on CAVATICA

Executions on CAVATICA normally result in separate jobs (steps) being created for each tool in the workflow. When a Nextflow pipeline is executed on CAVATICA, a single execution job will be created, regardless of the number of tools within the pipeline. This "one app, one job" approach results in the following differences compared to CWL app executions:

• Memoization is not available for Nextflow apps. As memoization relies on using previous job outputs to skip identical jobs in new executions, it is not useful in situations when there is only one job in an app execution.
• Handling of spot instance interruption can't be used with Nextflow apps. If a spot instance gets terminated when a Nextflow app is running, the app would have to be rerun on an on-demand instance from the beginning, which would result in increased costs instead of savings.
• Task stats and logs are organized differently. As task statistics and logs are usually shown and organized per job, Nextflow apps will have cumulative stats for the single job in the execution, while logs will be saved in a single folder.