mabraham

gromacs

Public/backup repository of the gromacs molecular simulation toolkit

software-development

A primer on software development best practices for computational chemistry

regressiontests

archer

Archer, a data race detection tool for large OpenMP applications

Arpeggio

Parser interpreter based on PEG grammars written in Python http://textx.github.io/Arpeggio/

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

heffte

llvm-project

The LLVM Project is a collection of modular and reusable compiler and toolchain technologies.

macports-ports

The MacPorts ports tree

nordic-rse.github.io

The community of Research Software Engineers in Nordic countries.

plumed2

Development version of plumed 2

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

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

spaCy

💫 Industrial-strength Natural Language Processing (NLP) with Python and Cython

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