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afforest

Afforest: A Parallel Connected Components Algorithm

alchemlyb

the simple alchemistry library

alpha

Intraday S&P 500 index dataset creation

amber99sb-ucb

anatevka

A distributed blossom algorithm for minimum-weight perfect matching

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

bfshonestpaths

A repo which augments BFS-honest paths in a MS-BFS M-alternating tree.

biobb_amber

Biobb_amber is a BioBB category for AMBER MD package.

biobb_wf_amber_md_setup

This tutorials aim to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) wrapping the Ambertools MD package.

c36idpsff

CHARMM36IDPSFF force field for GROMACS

concurrentqueue

A fast multi-producer, multi-consumer lock-free concurrent queue for C++11

conservedwatersearch

Python module for identification of conserved water molecules from molecular dynamics trajectories.

coxnnet_project

cugraph

cuGraph - RAPIDS Graph Analytics Library

custreamcomp

Efficient CUDA Stream Compaction Library

cxxopts

Lightweight C++ command line option parser

darts

A python library for user-friendly forecasting and anomaly detection on time series.

deep-learning-slow-modes

Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"

docker

Dockerfile templates for creating RAPIDS Docker Images

dotwriter

DotWriter is a C++ API for creating DOT files for use with tools such as GraphViz.

dpcpp-cuda-examples-docker

driverfinder

Classify nodes of directed network as dispensable, indispensable, and neutral.

extended_mv_algorithm

This repository contains different implementations of the Micali-Vazirani algorithm, and experiments to compare performance.

fast_matrix_market

Fast and full-featured Matrix Market I/O library for C++, Python, and R

force-fields

Force Fields

force_fields

Force fields in various formats

fpt-kvc

freeenergy

This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.

gaff-foyer

gaffils

A foyer plugin for a GAFF-based ionic liquid force field