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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...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2016
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| Materias: | |
| 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 |