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BioExcel building blocks tutorials
Deploy various implementations of CWL
Repository for collaborating to produce software deliverables
Exascale co-design benchmarks and kernels. These either relate to or are extracted from the BioExcel core applications: GROMACS, HADDOCK, and CP2K
Protein MD Setup tutorial using BioExcel Building Blocks (biobb)
BioExcel Building Blocks
This internal (but public) repository will share QM/MM content from WP1 and WP3. This could include text descriptions of use cases, corresponding CP2K inputs, notes on building CP2K, data from benchmarking or profiling, etc.
Dockerfile for GROMACS
This repository contains scripts, documentation and input files useful primarily for GROMACS developers in assessing the impact of proposed code changes.
A place to submit conda recipes before they become fully fledged conda-forge feedstocks