User-friendly metaworkflows in quantum chemistry
Sonja Herres‐Pawlis, Alexander Hoffmann, Sandra Gesing, Luis de la Garza, Jens Krüger, Richard Grunzke · 2013
The Science Gateway MoSGrid (Molecular Simulation Grid) allows to build up quantum chemical metaworkflows. End users mostly request complex workflows which are dissected into smaller workflows: Those can be combined freely to larger metaworkflows. Herein, we describe important general quantum chemical workflows which serve as toolbox for the real use case of a spectroscopic analysis as example for an end user desired metaworkflow. All workflow features are implemented via WS-PGRADE and submitted to UNICORE. The workflows are stored in the MoSGrid repository and ported to the SHIWA repository.