Mark Abraham's repositories
software-development
A primer on software development best practices for computational chemistry
bioconda-recipes
Conda recipes for the bioconda channel.
bioexcel-exascale-co-design-benchmarks
Exascale co-design benchmarks and kernels. These either relate to or are extracted from the BioExcel core applications: GROMACS, HADDOCK, and CP2K
charlock_holmes
Character encoding detection, brought to you by ICU
easybuild-easyconfigs
A collection of easyconfig files that describe which software to build using which build options with EasyBuild.
gromacs-gmxapi
Forked from the canonical GROMACS distribution, this repository supports the latests and greatest features of gmxapi that are not otherwise available.
cmake-workshop
CMake
gromacs-feedstock
A conda-smithy repository for gromacs.
gromacs-ramd
Random Acceleration Molecular Dynamics in GROMACS
macports-ports
The MacPorts ports tree
nordic-rse.github.io
The community of Research Software Engineers in Nordic countries.
pti-gpu
Profiling Tools Interfaces for GPU (PTI for GPU) is a set of Getting Started Documentation and Tools Library to start performance analysis on Intel(R) Processor Graphics easily
testing-workshop-mark
Repp for use in the testing workshop
VkFFT
Vulkan/CUDA/HIP/OpenCL/Level Zero Fast Fourier Transform library
wcs_randomizer
Web app to help show random numbers during West Coast Swing competitions