Abstract
Background 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.SignificanceMany 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.ConclusionsWe 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.Graphical Meta-workflows and embedded workflows in the template representation Electronic supplementary materialThe online version of this article (doi:10.1186/s13321-016-0169-8) contains supplementary material, which is available to authorized users.
Highlights
In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, bench‐ marking series etc
Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository
Geometry optimization Geometry optimization with small basis set Frequency calculation Time-dependent DFT calculation Population analysis Optimization in solvent formally describe the concept of the atomic workflow
Summary
In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, bench‐ marking series etc. Scientific workflows represent complex computational experiments conducted by scientists focused at identifying and addressing scientific problems across diverse subject domains such as Quantum Chemistry simulations [1], Astrophysics [2], Heliophysics [3] and Neuroimaging data analysis [4]. Arshad et al J Cheminform (2016) 8:58 to orchestrate workflows from one or more sub-workflows, i.e. individual jobs may be workflows designed to achieve a specific function Such composite workflows are termed as meta-workflows [7,8,9] and are envisaged to use existing workflows as components of the metaworkflow for improving their development and enabling their reusability. There remain challenges in achieving widespread workflow sharing as different workflow repositories may choose different approaches to describe workflows leading to problems in sharing workflows across repositories
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