Fourth project release of BioExcel core applications

This deposition contains the source code with accompanying documentation, tests, benchmarks, and benchmark reports released as part of the BioExcel-2 Work Package 1 deliverable D1.6 - Final project release. This is the fourth such release from the BioExcel consortium. Its contents are described in detail in the associated deliverable report (Zenodo link to the report will be added when ready). This single release archive contains the following components, which are also available separately in Zenodo from the links provided: GROMACS GROMACS 2022.1 source code https://doi.org/10.5281/zenodo.6451564 GROMACS 2022.1 manual https://doi.org/10.5281/zenodo.6451567 GROMACS 2021.5 source code (maintenance release) https://doi.org/10.5281/zenodo.5850051 GROMACS 2021.5 manual (maintenance release) https://doi.org/10.5281/zenodo.5849961 GROMACS 2020.7 source code (maintenance release) https://doi.org/10.5281/zenodo.5938877 GROMACS 2020.7 manual (maintenance release) https://doi.org/10.5281/zenodo.5938884 PMX pmx release June2022 https://doi.org/10.5281/zenodo.6671368 HADDOCK HADDOCK v3.0.0-beta.1 https://doi.org/10.5281/zenodo.6593819 1st stable release of haddock-pilot https://doi.org/10.5281/zenodo.6593427 3rd stable release of the haddock-tools https://doi.org/10.5281/zenodo.6593626 1st release of benchmark-tools https://doi.org/10.5281/zenodo.6593526 QM/MM w/ CP2K CP2K v9.1 release incorporating BioExcel QM/MM contributions reported in D1.6 https://doi.org/10.5281/zenodo.6760368 Software to analyse and visualise CP2K parallel MD performance https://doi.org/10.5281/zenodo.6670413 D1.6 release of BioExcel QM/MM Benchmark Suite https://doi.org/10.5281/zenodo.6676034 CP2K biomolecular QM/MM benchmarking data https://doi.org/10.5281/zenodo.6675865 Report on CP2K biomolecular QM/MM performance profiling https://doi.org/10.5281/zenodo.659157