S. Herres‐Pawlis, A. Hoffmann, T. Rosener, Richard Grunzke, Jens Krüger, S. Gesing
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引用次数: 3
Abstract
Through the MoSGrid (Molecular Simulation Grid) Science Gateways, users have easy and highly efficient access to computational resources. Within the quantum chemical domain, we have developed meta-meta workflows for quantum chemical applications which contain re-usable meta workflows. Here, we present a new use case which demonstrates that the multi-layer idea can enhance the concept of meta workflows. Workflows are implemented by using the WS-PGRADE technology. This approach allows researchers to generate their jobs more easily. Moreover, every abstraction layer adds a factor of 2-3 in efficiency as a lot of manual job definition time can be saved.
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