ESL Easyconfigs¶
The ESL Easyconfigs aims at providing for all the CECAM Electronic Structure Library modules and their dependencies easybuild easyconfigs to allow easy installation on supercomputers around the world that use EasyBuild package manager.
Purpose of Module¶
The ESL Easyconfig is a collection of Easybuild easyconfigs that allow to easily build on a supercomputer all the libraries and utilities broadly used in electronic structure calculations, put together to make their use easier by researchers and scientific software developers. It includes a set of recipes for building the libraries and their dependencies helping users, developers and packagers in obtaining a working installation of complex combinations of software packages without having to track the dependencies themselves. We are aiming at providing the recipes up to date for two of the most common toolchains foss and intel. Once considered mature enough the recipes will be upstreamed to EasyBuild official catalogue.
Installation¶
One needs to install firstly Easybuild by following the preferred instructions
To install the full set of ESL modules and their dependencies for foss toolchain version 2019a (latest release at time of writing) one needs to do
eb easyconfigs/e/esl-bundle/esl-bundle-0.3.1-foss-2019a.eb -r .
One shall note that in organizing the files the easyconfig recipes and their needed patches we follow the same convention as EasyBuild itself.
Source Code¶
The source code is available from the Gitlab under the esl-easyconfigs project. The ESL Bundle directory can be found here.