Multi-level meta-workflows: New concept for regularly occurring tasks in quantum chemistry

Junaid Arshad; Alexander Hoffmann; Sandra Gesing; Richard Grunzke; Jens Krüger; Tamas Kiss; Sonja Herres-Pawlis; Gabor Terstyanszky

doi:10.1186/s13321-016-0169-8

Multi-level meta-workflows: New concept for regularly occurring tasks in quantum chemistry

Junaid Arshad, Alexander Hoffmann, Sandra Gesing, Richard Grunzke, Jens Krüger, Tamas Kiss, Sonja Herres-Pawlis, Gabor Terstyanszky^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (SciVal)

Original language	English
Article number	58
Journal	Journal of Cheminformatics
Volume	8
Issue number	1
DOIs	https://doi.org/10.1186/s13321-016-0169-8
Publication status	Published (VoR) - 20 Oct 2016

Funding

The authors would like to thank the BMBF (German Federal Ministry of Educa‑ tion and Research) for the opportunity to do research in the MoSGrid project (Reference 01IG09006). Furthermore, financial support by the Deutsche Forschungsgemeinschaft for FOR1405 and MASi (NA711/9‑1) is gratefully acknowledged. The research leading to these results has partially been supported by the European Commission’s Seventh Framework Programme (FP7/2007‑2013) under Grant agreement no 283481 (SCI‑BUS) and no 312579 (ER‑flow) and by the LSDMA project of the Helmholtz Association of German Research Centres. Special thanks are due to NGI‑DE for managing the German Grid infrastructure. Furthermore, the authors would like to thank for the sup‑ port by the XSEDE/PRACE Extended Collaborative Support projects (XSEDE is supported by National Science Foundation Grant Number ACI‑1053575, PRACE is supported by the EU Grant Numbers RI‑261557, RI‑283493 and RI‑312763).

Keywords

Atomic workflow
Meta-workflow
Quantum chemistry
Scientific workflows
Workflow repository

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10.1186/s13321-016-0169-8

Cite this

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title = "Multi-level meta-workflows: New concept for regularly occurring tasks in quantum chemistry",

keywords = "Atomic workflow, Meta-workflow, Quantum chemistry, Scientific workflows, Workflow repository",

author = "Junaid Arshad and Alexander Hoffmann and Sandra Gesing and Richard Grunzke and Jens Kr{\"u}ger and Tamas Kiss and Sonja Herres-Pawlis and Gabor Terstyanszky",

note = "Funding Information: The authors would like to thank the BMBF (German Federal Ministry of Educa‑ tion and Research) for the opportunity to do research in the MoSGrid project (Reference 01IG09006). Furthermore, financial support by the Deutsche Forschungsgemeinschaft for FOR1405 and MASi (NA711/9‑1) is gratefully acknowledged. The research leading to these results has partially been supported by the European Commission{\textquoteright}s Seventh Framework Programme (FP7/2007‑2013) under Grant agreement no 283481 (SCI‑BUS) and no 312579 (ER‑flow) and by the LSDMA project of the Helmholtz Association of German Research Centres. Special thanks are due to NGI‑DE for managing the German Grid infrastructure. Furthermore, the authors would like to thank for the sup‑ port by the XSEDE/PRACE Extended Collaborative Support projects (XSEDE is supported by National Science Foundation Grant Number ACI‑1053575, PRACE is supported by the EU Grant Numbers RI‑261557, RI‑283493 and RI‑312763). Publisher Copyright: {\textcopyright} 2016 The Author(s).",

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month = oct,

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doi = "10.1186/s13321-016-0169-8",

language = "English",

volume = "8",

journal = "Journal of Cheminformatics",

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TY - JOUR

T1 - Multi-level meta-workflows

T2 - New concept for regularly occurring tasks in quantum chemistry

AU - Arshad, Junaid

AU - Hoffmann, Alexander

AU - Gesing, Sandra

AU - Grunzke, Richard

AU - Krüger, Jens

AU - Kiss, Tamas

AU - Herres-Pawlis, Sonja

AU - Terstyanszky, Gabor

N1 - Funding Information: The authors would like to thank the BMBF (German Federal Ministry of Educa‑ tion and Research) for the opportunity to do research in the MoSGrid project (Reference 01IG09006). Furthermore, financial support by the Deutsche Forschungsgemeinschaft for FOR1405 and MASi (NA711/9‑1) is gratefully acknowledged. The research leading to these results has partially been supported by the European Commission’s Seventh Framework Programme (FP7/2007‑2013) under Grant agreement no 283481 (SCI‑BUS) and no 312579 (ER‑flow) and by the LSDMA project of the Helmholtz Association of German Research Centres. Special thanks are due to NGI‑DE for managing the German Grid infrastructure. Furthermore, the authors would like to thank for the sup‑ port by the XSEDE/PRACE Extended Collaborative Support projects (XSEDE is supported by National Science Foundation Grant Number ACI‑1053575, PRACE is supported by the EU Grant Numbers RI‑261557, RI‑283493 and RI‑312763). Publisher Copyright: © 2016 The Author(s).

PY - 2016/10/20

Y1 - 2016/10/20

KW - Atomic workflow

KW - Meta-workflow

KW - Quantum chemistry

KW - Scientific workflows

KW - Workflow repository

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DO - 10.1186/s13321-016-0169-8

M3 - Article

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JO - Journal of Cheminformatics

JF - Journal of Cheminformatics

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ER -

Multi-level meta-workflows: New concept for regularly occurring tasks in quantum chemistry

Funding

Keywords

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