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Welcome to ESL — The Electronic Structure Library

A repository and library of routines for electronic structure programs


This is a community-maintained library of software of use for electronic structure simulations. It is an extended library that can be employed by everyone for building their own packages and projects. The library components, the ESL bundle and pointers to documentation of the different subpackages and libraries can be found in the development sites for the Electronic Structure Library, both at GitHub and at GitLab.

The ambition of the ESL is to segregate layers of functionality within modules which are general, standardised and efficient. In this way, new ideas, and new science, can be coded by scientists without needing to rewrite functionalities that are already well-established, and without needing to know more software engineering than science. In other words, we want to separate the coding effort for cutting-edge research from the software infrastructure it rests on top of, which needs maintaining and rewriting at every step of the hardware race.

An updated (2020) description of the ESL, its components, its bundle, and its context can be found in the paper "The CECAM Electronic Structure Library and the modular software development paradigm".

The ESL is an active project with at least monthly meetings of the curating team, active releases of the ESL Bundle, at least annual coding workshops, communication via a slack channel, and more. A new web site is currently (2020) being prepared. New volunteers are always welcome - in fact, this effort would not exist without the many community volunteers who contributed to the effort. Please contact us (e.g., a curating team member) if you are interested.


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