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Manuscript Title: Nexus: A modular workflow management system for quantum simulation codes
Authors: Jaron T. Krogel
Program title: Nexus
Catalogue identifier: AEXN_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 198(2016)154
Programming language: Python.
Computer: Workstations, clusters, and supercomputing resources at OLCF, ALCF, NERSC, NCSA, TACC, and RPI.
Operating system: Linux.
RAM: 100 megabytes
Keywords: Workflow automation, High-throughput, Productivity, Quantum simulation, Electronic structure, Quantum monte carlo, Density functional theory, QMC- PACK, Quantum Espresso, GAMESS, VASP.
PACS: 70, 71.15.-m, 31.15.-p, 81.
Classification: 6.5, 7.3.

External routines: NumPy. Optionally SciPy, Matplotlib, and H5Py.

Nature of problem:
Quantum simulation workflows with multiple dependencies between various electronic structure codes. Job management of simulations on arbitrary workstation and supercomputing environments. Aggregation and analysis of output data.

Solution method:
Modular and extensible class-based framework to represent atomic structures, simulation instances, input files, output data, job requests, and host machines. Automatic identification of time ordered simulation networks (workflows) and simultaneous management of independent workflows including writing of input files, submission of jobs on available resources, job monitoring, and collection and post processing of output data. High-level and minimal user interface to generate input files, compose workflows, and perform data analysis.

Running time:
Total run time of the Nexus program is close to the overall wall time of the managed simulations. For the enclosed user example, the running time is approximately 30 seconds on a 16 core workstation.