The Electronic Structure Library (ESL): a modular software development paradigm
NanoGUNE's Theory group, led by Ikerbasque Professor Emilio Artacho, is contributing to the development of a new open-source modular software development paradigm called Electronic Structure Library (ESL), promoted by CECAM (the European Centre for Atomic and Molecular Calculations).
The aim of this community initiative is to shift from a monolithic model of programming where each of the several software packages for the simulation of quantum matter is built independently, to a modular model that redesigns common tasks from electronic structure codes as open-source libraries available to everyone. In a recent paper published at The Journal of Chemical Physics of the AIP, where the current state of the ESL is described, the authors claim to "envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively and will lead to a more dynamic evolution of software in the community as well as lower barriers to entry for new developers.”
The initiative has represented the coordination of the international community dedicated to the development of such computational methods and software, joining efforts for more flexible and productive future developments, and for the better adaptation to novel supercomputers.