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DOE OSTI · 1240529

Nexus: a modular workflow management system for quantum simulation codes

Krogel, Jaron T.
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Abstract

The management of simulation workflows is a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.

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BibTeXRIS

Krogel, Jaron T.. 2015-08-24. Nexus: a modular workflow management system for quantum simulation codes. https://doi.org/10.1016/j.cpc.2015.08.012

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