S. Herres‐Pawlis, A. Hoffmann, T. Rosener, Richard Grunzke, Jens Krüger, S. Gesing
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Multi-layer Meta-metaworkflows for the Evaluation of Solvent and Dispersion Effects in Transition Metal Systems Using the MoSGrid Science Gateways
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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