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Modern electronic structure calculations are characterized by unprecedented complexity and accuracy. They demand the full power of high-performance computing and must be in tune with the given architecture for superior efficiency. Thus, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. Building on thedoi:10.1016/j.procs.2012.04.052 fatcat:su2lh5fww5dmlpgo7hrnsl6pju