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Welcome to ESL — The Electronic Structure Library

A repository and library of routines for electronic structure programs

Please note: this project is under development and is not ready for public use!

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. It consists of entries documenting functionalities, algorithms, interfaces, standards and pieces of code ranging from small routines for performing simple tasks, all the way up to complete libraries. Although wiki entries may document software maintained elsewhere, the ESL also provides a software development infrastructure for internally developed projects. This infrastructure also permits the regular building of automatic documentation, both for internal and external projects, linked to the corresponding wiki entries.

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.

The library is still in its infancy. In order for it to succeed, you can help by using what is already here and contributing new entries!

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