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

BACKGROUND: In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large c...

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Detalles Bibliográficos
Autores principales: Arshad, Junaid, Hoffmann, Alexander, Gesing, Sandra, Grunzke, Richard, Krüger, Jens, Kiss, Tamas, Herres-Pawlis, Sonja, Terstyanszky, Gabor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Methodology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5073744/
https://www.ncbi.nlm.nih.gov/pubmed/27818709
http://dx.doi.org/10.1186/s13321-016-0169-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5073744/
https://www.ncbi.nlm.nih.gov/pubmed/27818709
http://dx.doi.org/10.1186/s13321-016-0169-8

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