BioExcel-2 Deliverable D1.6 – Final project release

Berk Hess, Arno Proeme, Dmitry Morozov, Alexandre Bonvin, Rodrigo Vargas Honorato, Vytautas Gapsys, Bert de Groot
2022 Zenodo  
This document describes the contents of the fourth project release (second in BioExcel-2), of software developed for the core applications in BioExcel. In addition to describing the final releases in BioExcel-2 for the core applications, this document also presents what has been achieved in terms of features and performance for the codes over the entire project timeframe. To provide reference versions of all codes used in the project (e.g. to integrate them in BioExcel workflows and use by
more » ... BioExcel teams), the Work Package also makes these formal code releases. This also comes with records describing the current status of the software that results from the planning, development, documentation, and testing processes. The release itself takes the form of a package of Open Source licensed source code with accompanying documentation, tests, benchmarks, and benchmark reports and can be downloaded from or from the BioExcel webpage at All codes (apart from CP2K whose core development team is external to BioExcel) have now timed the BioExcel release to be in sync with the individual product releases, so there is less confusion for the users, as well as less maintenance and documentation overhead for the developers.
doi:10.5281/zenodo.7035016 fatcat:ajedpt7mpvdjlhor5enywfftgy