论文信息 - User-friendly metaworkflows in quantum chemistry

User-friendly metaworkflows in quantum chemistry

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.

[1] Péter Kacsuk,et al. P-GRADE Portal: A generic workflow system to support user communities , 2011, Future Gener. Comput. Syst..

[2] Thomas Steinke,et al. Standards‐based metadata management for molecular simulations , 2014, Concurr. Comput. Pract. Exp..

[3] Ian T. Foster,et al. Globus: a Metacomputing Infrastructure Toolkit , 1997, Int. J. High Perform. Comput. Appl..

[4] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..

[5] Björn Hagemeier,et al. UNICORE 6 — Recent and Future Advancements , 2010, Ann. des Télécommunications.

[6] Thomas Steinke,et al. Granular Security for a Science Gateway in Structural Bioinformatics , 2011, IWSG-Life.

[7] André Brinkmann,et al. The MoSGrid Community From National to International Scale , 2012 .

[8] David P. Anderson,et al. BOINC: a system for public-resource computing and storage , 2004, Fifth IEEE/ACM International Workshop on Grid Computing.

[9] Thomas Steinke,et al. A Data Driven Science Gateway for Computational Workflows , 2012 .

[10] Richard Grunzke,et al. User-Friendly Workflows in Quantum Chemistry , 2013, IWSG.