Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry

Arshad, Junaid ORCID:, Hoffmann, Alexander, Gesing, Sandra, Grunzke, Richard, Krüger, Jens, Kiss, Tamas, Herres-Pawlis, Sonja and Terstyanszky, Gabor (2016) Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. Journal of Cheminformatics, 8 (58). ISSN 1758-2946

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In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows.


Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows.


We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.

Item Type: Article
Identifier: 10.1186/s13321-016-0169-8
Additional Information: This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Keywords: Scientific workflows, Workflow repository, Quantum chemistry, Meta-workflow, Atomic workflow
Subjects: Computing > Systems > Distributed computing
Depositing User: Junaid Arshad
Date Deposited: 24 Feb 2017 12:15
Last Modified: 06 Feb 2024 15:51


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