Styx grid services: lightweight middleware for efficient scientific workflows

The service-oriented approach to performing distributed scientific research is potentially very powerful but is not yet widely used in many scientific fields. This is partly due to the technical difficulties involved in creating services and workflows and the inefficiency of many workflow systems with regard to handling large datasets. We present the Styx Grid Service, a simple system that wraps command-line programs and allows them to be run over the Internet exactly as if they were local programs. Styx Grid Services are very easy to create and use and can be composed into powerful workflows with simple shell scripts or more sophisticated graphical tools. An important feature of the system is that data can be streamed directly from service to service, significantly increasing the efficiency of workflows that use large data volumes. The status and progress of Styx Grid Services can be monitored asynchronously using a mechanism that places very few demands on firewalls. We show how Styx Grid Services can interoperate with with Web Services and WS-Resources using suitable adapters.

Semantic scheduling of virtualized infrastructures for scientific workflows

Virtualized Infrastructures are a promising way for providing flexible and dynamic computing solutions for resourceconsuming tasks. Scientific Workflows are one of these kind of tasks, as they need a large amount of computational resources during certain periods of time. To provide the best infrastructure configuration for a workflow it is necessary to explore as many providers as possible taking into account different criteria like Quality of Service, pricing, response time, network latency, etc. Moreover, each one of these new resources must be tuned to provide the tools and dependencies required by each of the steps of the workflow. Working with different infrastructure providers, either public or private using their own concepts and terms, and with a set of heterogeneous applications requires a framework for integrating all the information about these elements. This work proposes semantic technologies for describing and integrating all the information about the different components of the overall system and a set of policies created by the user. Based on this information a scheduling process will be performed to generate an infrastructure configuration defining the set of virtual machines that must be run and the tools that must be deployed on them.

Common motifs in scientific workflows: An empirical analysis

While workflow technology has gained momentum in the last decade as a means for specifying and enacting computational experiments in modern science, reusing and repurposing existing workflows to build new scientific experiments is still a daunting task. This is partly due to the difficulty that scientists experience when attempting to understand existing workflows, which contain several data preparation and adaptation steps in addition to the scientifically significant analysis steps. One way to tackle the understandability problem is through providing abstractions that give a high-level view of activities undertaken within workflows. As a first step towards abstractions, we report in this paper on the results of a manual analysis performed over a set of real-world scientific workflows from Taverna and Wings systems. Our analysis has resulted in a set of scientific workflow motifs that outline i) the kinds of data intensive activities that are observed in workflows (data oriented motifs), and ii) the different manners in which activities are implemented within workflows (workflow oriented motifs). These motifs can be useful to inform workflow designers on the good and bad practices for workflow development, to inform the design of automated tools for the generation of workflow abstractions, etc.

Common motifs in scientific workflows: An empirical analysis

Workflow technology continues to play an important role as a means for specifying and enacting computational experiments in modern science. Reusing and re-purposing workflows allow scientists to do new experiments faster, since the workflows capture useful expertise from others. As workflow libraries grow, scientists face the challenge of finding workflows appropriate for their task, understanding what each workflow does, and reusing relevant portions of a given workflow.We believe that workflows would be easier to understand and reuse if high-level views (abstractions) of their activities were available in workflow libraries. As a first step towards obtaining these abstractions, we report in this paper on the results of a manual analysis performed over a set of real-world scientific workflows from Taverna, Wings, Galaxy and Vistrails. Our analysis has resulted in a set of scientific workflow motifs that outline (i) the kinds of data-intensive activities that are observed in workflows (Data-Operation motifs), and (ii) the different manners in which activities are implemented within workflows (Workflow-Oriented motifs). These motifs are helpful to identify the functionality of the steps in a given workflow, to develop best practices for workflow design, and to develop approaches for automated generation of workflow abstractions.

Leveraging Semantics to Improve Reproducibility in Scientific Workflows

Reproducibility of published results is a cornerstone in scientific publishing and progress. Therefore, the scientific community has been encouraging authors and editors to publish their contributions in a verifiable and understandable way. Efforts such as the Reproducibility Initiative [1], or the Reproducibility Projects on Biology [2] and Psychology [3] domains, have been defining standards and patterns to assess whether an experimental result is reproducible.

FragFlow: automated fragment detection in scientific workflows

Scientific workflows provide the means to define, execute and reproduce computational experiments. However, reusing existing workflows still poses challenges for workflow designers. Workflows are often too large and too specific to reuse in their entirety, so reuse is more likely to happen for fragments of workflows. These fragments may be identified manually by users as sub-workflows, or detected automatically. In this paper we present the FragFlow approach, which detects workflow fragments automatically by analyzing existing workflow corpora with graph mining algorithms. FragFlow detects the most common workflow fragments, links them to the original workflows and visualizes them. We evaluate our approach by comparing FragFlow results against user-defined sub-workflows from three different corpora of the LONI Pipeline system. Based on this evaluation, we discuss how automated workflow fragment detection could facilitate workflow reuse.

A semantic-based approach to attain reproducibility of computational environments in scientific workflows: a case study

Reproducible research in scientific workflows is often addressed by tracking the provenance of the produced results. While this approach allows inspecting intermediate and final results, improves understanding, and permits replaying a workflow execution, it does not ensure that the computational environment is available for subsequent executions to reproduce the experiment. In this work, we propose describing the resources involved in the execution of an experiment using a set of semantic vocabularies, so as to conserve the computational environment. We define a process for documenting the workflow application, management system, and their dependencies based on 4 domain ontologies. We then conduct an experimental evaluation using a real workflow application on an academic and a public Cloud platform. Results show that our approach can reproduce an equivalent execution environment of a predefined virtual machine image on both computing platforms.

A Formal Approach to Support Interoperability in Scientific Meta-workflows

Scientific workflows orchestrate the execution of complex experiments frequently using distributed computing platforms. Meta-workflows represent an emerging type of such workflows which aim to reuse existing workflows from potentially different workflow systems to achieve more complex and experimentation minimizing workflow design and testing efforts. Workflow interoperability plays a profound role in achieving this objective. This paper is focused at fostering interoperability across meta-workflows that combine workflows of different workflow systems from diverse scientific domains. This is achieved by formalizing definitions of meta-workflow and its different types to standardize their data structures used to describe workflows to be published and shared via public repositories. The paper also includes thorough formalization of two workflow interoperability approaches based on this formal description: the coarse-grained and fine-grained workflow interoperability approach. The paper presents a case study from Astrophysics which successfully demonstrates the use of the concepts of meta-workflows and workflow interoperability within a scientific simulation platform.

Temporal verification for scientific cloud workflows: State-of-the-art and research challenges

Cloud computing is establishing itself as the latest computing paradigm in recent years. As doing science in the cloud is becoming a reality, scientists are now able to access public cloud centers and employ high-performance computing resources to run scientific applications. However, due to the dynamic nature of the cloud environment, the usability of scientific cloud workflow systems can be significantly deteriorated if without effective service quality assurance strategies. Specifically, workflow temporal verification as the major approach for workflow temporal QoS (Quality of Service) assurance plays a critical role in the on-time completion of large-scale scientific workflows. Great efforts have been dedicated to the area of workflow temporal verification in recent years and it is high time that we should define the key research issues for scientific cloud workflows in order to keep our research on the right track. In this paper, we systematically investigate this problem and present four key research issues based on the introduction of a generic temporal verification framework. Meanwhile, state-of-the-art solutions for each research issue and open challenges are also presented. Finally, SwinDeW-V, an ongoing research project on temporal verification as part of our SwinDeW-C cloud workflow system, is also demonstrated.

Custom digital workflows : a new framework for design analysis integration

Flexible information exchange is critical to successful design-analysis integration, but current top-down, standards-based and model-oriented strategies impose restrictions that contradicts this flexibility. In this article we present a bottom-up, user-controlled and process-oriented approach to linking design and analysis applications that is more responsive to the varied needs of designers and design teams. Drawing on research into scientific workflows, we present a framework for integration that capitalises on advances in cloud computing to connect discrete tools via flexible and distributed process networks. We then discuss how a shared mapping process that is flexible and user friendly supports non-programmers in creating these custom connections. Adopting a services-oriented system architecture, we propose a web-based platform that enables data, semantics and models to be shared on the fly. We then discuss potential challenges and opportunities for its development as a flexible, visual, collaborative, scalable and open system.

Custom digital workflows : a new framework for design analysis integration

Flexible information exchange is critical to successful design integration, but current top-down, standards-based and model-oriented strategies impose restrictions that are contradictory to this flexibility. In this paper we present a bottom-up, user-controlled and process-oriented approach to linking design and analysis applications that is more responsive to the varied needs of designers and design teams. Drawing on research into scientific workflows, we present a framework for integration that capitalises on advances in cloud computing to connect discrete tools via flexible and distributed process networks. Adopting a services-oriented system architecture, we propose a web-based platform that enables data, semantics and models to be shared on the fly. We discuss potential challenges and opportunities for the development thereof as a flexible, visual, collaborative, scalable and open system.

Connecting Scientific Data to Scientific Experiments with Provenance

As scientific workflows and the data they operate on, grow in size and complexity, the task of defining how those workflows should execute (which resources to use, where the resources must be in readiness for processing etc.) becomes proportionally more difficult. While "workflow compilers", such as Pegasus, reduce this burden, a further problem arises: since specifying details of execution is now automatic, a workflow's results are harder to interpret, as they are partly due to specifics of execution. By automating steps between the experiment design and its results, we lose the connection between them, hindering interpretation of results. To reconnect the scientific data with the original experiment, we argue that scientists should have access to the full provenance of their data, including not only parameters, inputs and intermediary data, but also the abstract experiment, refined into a concrete execution by the "workflow compiler". In this paper, we describe preliminary work on adapting Pegasus to capture the process of workflow refinement in the PASOA provenance system.

Recycling workflows and services through discovery and reuse

Scientific workflows are becoming a valuable tool for scientists to capture and automate e-Science procedures. Their success brings the opportunity to publish, share, reuse and repurpose this explicitly captured knowledge. Within the myGrid project, we have identified key resources that can be shared including complete workflows, fragments of workflows and constituent services. We have examined the alternative ways these can be described by their authors (and subsequent users), and developed a unified descriptive model to support their later discovery. By basing this model on existing standards, we have been able to extend existing Web Service and Semantic Web Service infrastructure whilst still supporting the specific needs of the e-Scientist. myGrid components enable a workflow life-cycle that extends beyond execution, to include discovery of previous relevant designs, reuse of those designs, and subsequent publication. Experience with example groups of scientists indicates that this cycle is valuable. The growing number of workflows and services mean more work is needed to support the user in effective ranking of search results, and to support the repurposing process.