Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway

Herres‐Pawlis, Sonja; Hoffmann, Alexander; Garza, Luis de la; Krüger, Jens; Gesing, Sandra; Grunzke, Richard; Nagel, Wolfgang E.; Terstyansky, Gabor; Weingarten, Noam

doi:10.1109/iwsg.2014.20

Cited by 6 publications

(1 citation statement)

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“…Moreover, [22], [23] and [24] represent efforts from Computational Chemistry discipline to use meta-workflows with the objective to enhance re-usability across different methodologies in Computational Chemistry, namely molecular dynamics and quantum chemistry. The authors present their experiences with the WS-PGRADE technology to develop meta-workflows by using atomic workflows from within the Quantum Chemistry domain and by re-using basic workflows developed for the molecular dynamics domain.…”

Section: Related Workmentioning

confidence: 99%

A Formal Approach to Support Interoperability in Scientific Meta-workflows

et al. 2016

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-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.

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Section: Related Workmentioning

confidence: 99%

A Formal Approach to Support Interoperability in Scientific Meta-workflows

et al. 2016

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Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability

Gesing

Dooley²,

Pierce

et al. 2015

2015 International Conference on High Performance Computing &Amp; Simulation (HPCS)

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Modeling and simulations, which necessitate HPC infrastructures, are often based on complex scientific theories and involve interdisciplinary research teams. IT specialists support with the efficient access to HPC infrastructures. They design, implement and configure the simulations and models reflecting the sophisticated theoretical models and approaches developed and applied by domain researchers. Roles in such interdisciplinary teams may overlap dependent on the knowledge and experience with computational resources and/or the research domain. Bioinformaticians, for example, are in general trained to act as IT specialists, while having also a good knowledge about biology and chemistry to support the user community competently. Domain researchers are mainly not IT specialists and the requirement to employ HPC infrastructures via command line often forms a huge hurdle for them. Thus, there is the need to increase the usability of simulations and models on HPC infrastructures for the uptake by the user community. Science gateways form a solution, which offer a graphical user interface tailored to a specific research domain with a single point of entry for job and data management hiding the underlying infrastructure.In the last 10 years quite a few web development frameworks, science gateway frameworks and APIs with different foci and strengths have evolved to support the developers of science gateways in implementing an intuitive solution for a target research domain. The selection of a suitable technology for a specific use case is essential and helps reducing the effort in implementing the science gateway by re-using existing software or frameworks. Thus, a solution for a user community can be provided more efficiently. This paper goes into detail for science gateway concepts as well as information resources, gives examples for successful technologies and proposes criteria for choosing a technology for a use case.

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