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DOI

A template for decentralized, reproducible processing

This repository contains all materials described in Wagner, Waite, Wierzba et al. (2021) and can be used as a template to set up similar processing workflows. In addition to these tutorials, an automatically recomputable, open processing example with this workflow can be found at github.com/psychoinformatics-de/processing-workflow-tutorial.

Please cite the corresponding publication when using this workflow or materials from it, as well as its underlying software tools.

This repository contains the following files:

  • bootstrap_forrest_fmriprep.sh: A self-contained example analysis with HTCondor with openly shared structural MRI data from the Studyforrest project and a structural pipeline. It requires minimal adjustments of file paths to your filesystem, and can be ran as a quick example provided the software requirements are met.
  • tutorial.md: A tutorial to setup a self-contained analysis from bootstrap_forrest_fmriprep.sh. Read this in order to understand and use bootstrap_forrest_fmriprep.sh.
  • bootstrap_ukb_cat.sh: This script bootstraps the analysis workflow from scratch presented in Wagner, Waite, Wierzba et al. (2021) from scratch. Running it requires UKBiobank data and a CAT software container. You can use this file or bootstrap_forrest_fmriprep.sh to adjust the workflow to your usecase - please edit anything with a "FIX-ME" mark-up.
  • ukb_cat_processing.md: A tutorial that describes the necessary procedures to reproduce the CAT-based UK-Biobank processing in Wagner, Waite, Wierzba et al. Read this in order to understand and use bootstrap_ukb_cat.sh
  • code_cat_standalone_batchUKB.txt: A Batch file for CAT12 processing. This script is relevant to setup the CAT12 processing pipeline reported in Wagner, Waite, Wierzba et al., 2021
  • finalize_job_outputs: A script that wraps up CAT processing outputs into tarballs. This script is relevant to setup the CAT12 processing pipeline reported in Wagner, Waite, Wierzba et al., 2021

Table of contens

Software requirements

The machines involved in your workflow need the following software:

  • datalad and its dependencies (Installation instructions are at handbook.datalad.org). Make sure that you have recent versions of DataLad, git-annex, and Git.
  • datalad-container, a DataLad extension for working with containerized software environments that can be installed using pip: pip install datalad-container.
  • Singularity or Docker
  • The Unix tool flock for file locking
  • A job scheduling/batch processing tool such as HTCondor or SLURM

Make sure to have a Git identity set up (see Installation instructions of DataLad for more info).

A machine that re-executes results obtained with the workflow needs datalad, datalad-container, and the chosen software container solution (Singularity or Docker).

Workflow overview

The framework uses a set of flexible software tools for data, code, and computing management to apply established workflows from software development to data analyses. It consists of tools that on their own perform valuable key tasks for handling digital files, such as version control for large and small data, distributed data transport logistics, automated digital provenance capture, and parallel job scheduling, and combines them into an adaptable setup for reproducible and auditable science. On a conceptual level, our framework is a scaffolding that sets up file system infrastructure to conduct a (containerized) data analysis in a lean, distributed network. In this network, parallel analysis parts are individual, fully version-controlled development histories that can be aggregated (merged) into a main analysis revision history, in a similar way to how code is collaboratively developed with distributed version control tools.

The framework performs complex tasks, and is highly adaptable. A user can decide which and how much actionable digital provenance about data transformations is captured during this analysis, enabling the potential for full computational reproducibility.

The figure below illustrates all relevant locations and elements of the workflow.

A bootstrapping script will assemble an analysis dataset (top left) based on

  • input data
  • containerized software environment
  • optional additional scripts or files

This dataset is a fully self-contained analysis, and includes a job submission setup for HTCondor or SLURM based batch processing. By default, the computational jobs operate on a per-subject level.

During bootstrapping, two RIA stores (more information at handbook.datalad.org/r.html?RIA) are created, one temporary input store used for cloning the analysis (top left), and one permanent output store used for collecting the results (middle, center). The analysis dataset (top left) is pushed into each store.

After bootstrapping, a user can navigate into the analysis dataset that is created under the current directory. Based on available job scheduling system, an HTCondor DAG or a SLURM batch file can be submitted (see HTCondor or SLURM specific instructions for a step-by-step submission guide).

The jobs (right handside of the image) will clone the analysis dataset into temporary locations, retrieve the relevant subset of data for a participant-based job, and push their results - data and process provenance separately - into the output store. Digital provenance (Git history) is pushed separately from data and with a file locking mechanism to reduce concurrency issues that could arise when more than one branch is pushed at the same time.

After the jobs finished successfully, a user consolidates the results (merges all result branches) and restores file availability (relinks Git history and result data) (lower left corner). All results of the computation and their provenance are then accessible from the output store.

We recommend to read and compute the tutorial described in tutorial.md as a small analysis to test the workflow. It uses open data and pipelines, and should be able to run on a system with fulfilled software requirements with only minimal adjustments.

Reproduce Wagner, Waite, Wierzba et al.

Instructions how to reproduce the UK Biobank computation reported in Wagner, Waite, Wierzba et al. are described in ukb_cat_processing.md

Adjust the workflow

You can adjust the workflow to other datasets, systems, and pipelines. Before making major adjustments, we recommend to try the analysis with the tutorial provided in this repository in order to ensure that the workflow works in principle on your system.

The workflow is tuned towards analyses that operate on a per participant level. The adjustment is easiest if you have an input dataset with a BIDS-like structure (sub-xxx directories on the first level of your input dataset), because the job submission setup for HTCondor and SLURM works by finding subject directories and building jobs based on these identifiers. If your input data is differently structured, make sure to adjust the find command in the relevant section of the bootstrapping script.

We highly recommend to use the workflow for computational jobs that can run fully in parallel and do not write to the same file. Otherwise, you will see merge conflict in data files. This can be solved in simple cases (see here for an example), but requires experience with Git.

We also recommend to tune your analysis for computational efficiency and minimal storage demands. Optimize the compute time of your pipeline, audit carefully that only relevant results are saved and remove unnecessary results right within your pipeline, and, if necessary, wrap job results into tarballs. Any minute of compute time or Gigabyte of result disk-space you save is multiplied thousandfold in large scale datasets.

Create a container dataset

There is a public dataset with software containers available at https://github.com/repronim/containers. You can install it as a subdataset and use any of its containers - the tutorial showcases an example of this.

When you want to build your own container dataset, create a new dataset and add a container from a local path or URL to it.

Create a dataset:

$ datalad create pipeline
$ cd pipeline

Add a software-container to the dataset using datalad containers-add from the datalad-container extension. The --url parameter can be a local path to your container image, or a URL to a container hub such as Dockerhub or Singularity Hub.

$ datalad containers-add cat --url <path/or/url/to/image>  \
  --call-fmt "singularity run -B {{pwd}} --cleanenv {img} {cmd}"

After linking the container to your analysis dataset, the bootstrap script will add the container to the top-level analysis dataset. Make sure to supply the correct call-format configuration to this call. The call format configures how your container is called during the analysis, and it can be for example used to preconfigure bind-mounts. By default, a software container will be called with singularity exec <image> or docker run -w "/tmp"--rm --interactive <image>, depending on whether the container is a Docker or Singularity container. In order to customize this invocation, for example into singularity run <image> <customcommand>, use the --call-fmt argument. Above, the invocation is customized to bindmount the current working directory into the container, and execute a command instead of the containers' runscript. A different example of this is also in the tutorial in this repository, and another example can be found at handbook.datalad.org/en/latest/r.html?OHBM2020. More general information on call-formats can be found in the documentation of datalad containers-add.

Create an input dataset

There are more than 200TB of public data available as DataLad datasets at datasets.datalad.org, among them popular neuroimaging datasets such as any dataset on OpenNeuro or the human connectome project open access dataset. The tutorial uses such a public dataset.

If your data is not yet a DataLad dataset, you can transform it into one with the following commands:

# create a dataset in an existing directory
$ datalad create -f .
# save its contents
$ datalad save . -m "Import all data"

This process can look different if your dataset is very large or contains private files. We recommend to read handbook.datalad.org/beyond_basics/101-164-dataladdening.html for an overview on how to transform data into datasets.

Bootstrapping the framework

When both input dataset and the container are accessible, the complete analysis dataset and job submission setup can be bootstrapped using bootstrap_ukb_cat.sh. All relevant adjustments of the file are marked with a "FIX-ME" comments.

bootstrap_ukb_cat.sh creates a range of files while it is ran. Among others, it will setup a code/participant_job.sh file. This file is at the heart of the computation, and should be a fully portable, self-contained script. You should only need to adjust the datalad containers-run call in this file in order to parametrize your pipeline or run your scripts.

If you need custom scripts or other files (such as licenses), you can included them into the bootstrap procedure, or save them into your analysis dataset after it has been bootstrapped.

Testing your setup

We advise to test the setup with a handful of jobs before scaling up. In order to do this:

  • Submit a few jobs
  • Make sure they finish successfully and check the logs carefully for any problems
  • Clone the output dataset and check if all required branches are present
  • Attempt a merge
  • restore file availability information
  • attempt a rerun

If these steps succeed, you can scale up and submit all jobs to your system.

Job submission

The workflow can be used with or without job scheduling software. For a single-participant job, the script code/participant_job.sh needs to be called with a source dataset, a participant identifier, and an output location. bootstrap_ukb_cat.sh contains a setup for HTCondor and SLURM.

When using job scheduling systems other than HTCondor or SLURM, you will need to create the necessary submit files yourself. The participant_job.sh should not need any adjustments. We would be happy if you would contribute additional job scheduling setups with a pull request.

HTCondor submission

If your HTC/HPC systems run HTCondor, the complete analysis can be submitted as a Directed Acyclic Graph. The bootstrapping script will have created the necessary files - by default, jobs are parallelized over subject directories, and specified inside of the file code/process.condor_dag. Job requirements, job-internal environment variables, and submission setup are specified in code/process.condor_submit. If you have adjusted your job setup and requirements in the bootstrapping script, you can submit the jobs inside of the created analysis dataset like this:

# create a directory for logs (it is gitignored)
$ mkdir -p dag_tmp
# copy the dag into this directory
$ cp code/process.condor_dag dag_tmp/
# submit the DAG. -maxidle 1 slides the jobs into the system smoothly instead of
# all at once. Change the batch name and maxidle parameter, if you want to
condor_submit_dag -batch-name UKB -maxidle 1 dag_tmp/process.condor_dag

SLURM submission

If your HTC/HPC systems run SLURM, the complete analysis submission is built from the following set of files that are created during bootstrapping:

  • code/all.jobs defines individual computations (by default, subject-wise)
  • code/process.sbatch defines the compute environment (requires user input!)
  • code/call.job defines the job setup and teardown as well as (adjustable/extandable) job-internal environment variables
  • code/runJOB.sh performs the job submission in user-defined split sizes

Please check these files carefully for placeholder FIX-ME annotations. If you have adjusted your job setup and requirements in the bootstrapping script, you can submit the jobs by executing code/runJOB.sh.

After workflow completion

As described in more detail in Wagner, Waite, Wierzba et al. (2021), the results of the computation exist on separate branches in the output dataset. They need to be merged into the main branch and connected to the result data in the storage sibling of the RIA remote.

Merging branches

  1. Clone the output dataset from the RIA store into a temporary location.

The necessary RIA URL is based on the globally unique dataset ID. You can find out which ID the dataset has in the RIA store by running datalad -f '{infos[dataset][id]}' wtf -S dataset in the analysis dataset, or by taking a look into the file .datalad/config.

$ cd /tmp
# adjust the url to your file system and dataset id
$ datalad clone 'ria+file:///data/project/ukb/outputstore#155b4ccd-737b-4e42-8283-812ffd27a661' merger
[INFO   ] Scanning for unlocked files (this may take some time)
[INFO   ] Configure additional publication dependency on "output-storage"
configure-sibling(ok): . (sibling)
install(ok): /tmp/merger (dataset)
action summary:
  configure-sibling (ok: 1)
  install (ok: 1)

$ cd merger
  1. Sanity checks

The branches were predictably named and start with a job- prefix. Check the number of branches against your expected number of jobs:

$ git branch -a | grep job- | sort | wc -l
42767

It is advised to do additional checks whether the results have actually been computed successfully, for example by querying log files. If the scripts shared in this repository have only been altered at FIX-ME positions, you should find the word "SUCCESS" in every job that was pushed successfully. In order to check if a job has computed a result (some participants may lack the relevant files and thus no output is produced in a successful job), compare its most recent commit to the commit that identifies the analysis source dataset state prior to computation. Where it is identical, the compute job hasn't produced new outputs. In the case of the UKBiobank dataset, this for happened when a participant did not have a T1-weighted image and the CAT outputs could not be computed.

# show commit hash of the main development branch (replace with main if needed)
$ git show-ref master | cut -d ' ' -f1
46faaa8e42a5ae1a1915d4772550ca98ff837f5d
# query all branches for the most recent commit and check if it is identical.
# Write all branch identifiers for jobs without outputs into a file.
$ for i in $(git branch -a | grep job- | sort); do [ x"$(git show-ref $i \
  | cut -d ' ' -f1)" = x"46faaa8e42a5ae1a1915d4772550ca98ff837f5d" ] && \
  echo $i; done | tee /tmp/nores.txt | wc -l
  1. Merging

With the above commands you can create a list of all branches that have results and can be merged. Make sure to replace the commit hash with that of your own project.

$ for i in $(git branch -a | grep job- | sort); \
  do [ x"$(git show-ref $i  \
     | cut -d ' ' -f1)" != x"46faaa8e42a5ae1a1915d4772550ca98ff837f5d" ] && \
     echo $i; \
done | tee /tmp/haveres.txt

Unless branches have very long names, if there are less than a few thousand branches to merge, you will probably be fine by merging all branches at once. With more branches, or very long branch names, the list of branch names can exceed your terminal length limitation. In these cases, we recommend merging them in batches of, e.g., 5000:

$ git merge -m "Merge computing results (5k batch)" $(for i in $(head -5000 ../haveres.txt | tail -5000); do echo origin/$i; done)

Please note: The Merging operations progressively slow down with a large amount of branches. When merging ~40k branches in batches of 5000, we saw the following merge times (in minutes) for the batches: 15min, 22min, 32min, 40min, 49min, 58min, 66min Depending on your system and analysis, this can take longer.

  1. Push the merge back

After merging, take a look around in your temporary clone and check that everything looks like you expect it to look. Afterwards, push the merge back into the RIA store with Git.

$ git push

Restoring file availability info

After merging result branches, we need to query the datastore special remote for file availability. This information was specifically "lost" in the compute jobs, in order to avoid the implied synchronization problem across compute jobs, and to boost throughput. Run the following command to restore it:

$ git annex fsck --fast -f output-storage

Sanity check that we have a file content location on record for every annexed file by checking that the following command does not have any outputs:

$ git annex find --not --in output-storage

This will update the git-annex branch and all file contents retrievable via datalad get. We advise to declare the local clone dead, in order to avoid this temporary working copy to get on record in all future clones:

$ git annex dead here

Finally, write back to the datastore:

$ datalad push --data nothing

At this point, the dataset can be cloned from the datastore, and its file contents can be retrieved via datalad get. A recomputation can be done on a per-file level with datalad rerun. The input RIA store can be removed, if you want to.

If you want to recompute analyses for individual subjects, query the Git history for commit shasum of individual jobs, and plug them into a datalad rerun command (see the tutorial.md for a quick demo). Note that this requires the container solution used during workflow execution. A result from a workflow ran with Docker on a private Laptop can not be re-executed on an HPC system with Singularity but no Docker support.

If you want to recompute the full sample, resubmit all jobs in the analysis dataset, using the existing setup. Perform the same merge operation, and check for result changes in the Git history.

Common problems and how to fix them

Protocol mismatches RIA URLs specify a protocol, such as ria+file://, ria+http://, or ria+ssh. If this protocol doesn't match the required access protocol (for example because you created the RIA input or output store with a ria+file:// URL but computations run on another server an need a ria+ssh:// URL), you will need to reconfigure. This can be done with an environment variable DATALAD_GET_SUBDATASET__SOURCE__CANDIDATE__101<name>=<correct url>. You can find an example in the bootstrap file and more information in handbook.datalad.org/r.html?clone-priority.

Heavy Git Object stores With many thousand jobs, the object store of the resulting dataset can accumulate substantial clutter. This can be reduced by running git gc from time to time.

Please get in touch by filing an issue for further questions and help.

Frequently asked questions

What is filelocking and what do I need to do? File locking is used as the last step in any computation during the final "git push" operation. It prevents that more than one process push their results at the same time by holding a single shared lockfile for the duration of the process, and only starting the process when the lockfile is free. You will not need to create, remove, or care about the lockfile, the setup in bootstrap_ukb_cat.sh suffices.

Further workflow adjustments

The framework and its underlying tools are versatile and flexible. When adjusting the workflow to other scenarios please make sure that no two jobs write results to the same file, unless you are prepared to handle resulting merge conflicts. An examples on how to fix simple merge conflicts is at handbook.datalad.org/beyond_basics/101-171-enki.html#merging-results.

Further reading

More information about DataLad, the concepts relevant to this workflow, and additional examples can be found at handbook.datalad.org

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A template for decentralized, reproducible processing

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