GregorySchwing's repositories
afforest
Afforest: A Parallel Connected Components Algorithm
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.
cxxopts
Lightweight C++ command line option parser
DriverFinder
Classify nodes of directed network as dispensable, indispensable, and neutral.
fast_matrix_market
Fast and full-featured Matrix Market I/O library for C++, Python, and R
GAsol
Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
gunrock
Programmable CUDA/C++ GPU Graph Analytics
L2M
Solving Maximum Weighted Matching on Large Graphs with Deep Reinforcement Learning
libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
MatchingWStealing
A fast work-stealing queue template in C++
matchmaker2
http://tda.gatech.edu/software/matchmaker2/index.html
ms-bfs-graft
Library version of ms-bfs-graft
openff-docs
Documentation for the Open Force Field ecosystem
PaRMAT
Multi-threaded Large-Scale RMAT Graph Generator.
ParmEd
Parameter/topology editor and molecular simulator
RIZZ
Evaluating 3D-RISM on several benchmarks.
sc15-pdfs
Code used by the experimental evaluation in the SC'15 paper 'A work-efficient algorithm for parallel unordered depth-first search'
toulouse-road-network-dataset
Python code to generate the Toulouse Road Network dataset introduced in "Image-Conditioned Graph Generation for Road Network Extraction"
vmd-docker
A docker file to setup an environment to compile VMD from source.
WolfWater
Wolf parameter estimation along the vapor-liquid coexistence curve