Nexus: A modular workflow management system for quantum simulation codes
Description
Abstract The management of simulation workflows represents 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 ... Title of program: Nexus Catalogue Id: AEXN_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data AEXN_v1_0; Nexus; 10.1016/j.cpc.2015.08.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)