agoetz's Stars
AdaptiveCpp/AdaptiveCpp
Implementation of SYCL and C++ standard parallelism for CPUs and GPUs from all vendors: The independent, community-driven compiler for C++-based heterogeneous programming models. Lets applications adapt themselves to all the hardware in the system - even at runtime!
intel/compute-runtime
Intel® Graphics Compute Runtime for oneAPI Level Zero and OpenCL™ Driver
codeplaysoftware/sycl-project-list
SYCL Open Source Projects List
LoyolaChicagoCode/unoapi-dpcpp-examples
deepmodeling/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
inducer/loopy
A code generator for array-based code on CPUs and GPUs
FluidNumerics/gpu-programming
A repository of codelabs and tutorials to support education in scientific computing
QuantumPackage/qp2
Quantum Package : a programming environment for wave function methods
oneapi-src/oneAPI-samples
Samples for Intel® oneAPI Toolkits
Leticia-maria/QuantumFoca.jl
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
jax-md/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
whitead/symd
N-Dimensional MD engine with symmetry group constraints written in C
jensengroup/protonator
Quick and dirty protonation
Beliavsky/Fortran-code-on-GitHub
Directory of Fortran codes on GitHub, arranged by topic
cwpearson/nvidia-performance-tools
Instructions, Docker images, and examples for Nsight Compute and Nsight Systems
DEShawResearch/random123
Counter-based random number generators for C, C++ and CUDA.
NVIDIA/CUDALibrarySamples
CUDA Library Samples
GOMC-WSU/GOMC
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
nsf-open/nsf-proposal-latex-samples
LaTeX samples for NSF Research.gov Proposal Submission. For more information about Research.gov Proposal Submission visit https://www.research.gov/research-web/content/aboutpsm Feedback syee@nsf.gov
libmbd/libmbd
Many-body dispersion library
agoetz/QUICK-docs
Sphinx based documentation for QUICK QM package
agoetz/QUICK-tests
A Collection of Test Cases for QUICK Quantum Chemical Package
agoetz/MB-Fit
agoetz/QUICK-GenInt
CUDA capable integral generator for QUICK quantum chemistry code
agoetz/QUICK
QUICK is a GPU-enabled ab intio quantum chemistry software package
aspuru-guzik-group/DiffiQult
A fully autodifferentiable and variational HF
HPCSYSPROS/IntroToClusterSysadmin
Information for the Intro to Cluster System Administration for Non-Sysadmins class
microsoft/ML-For-Beginners
12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all
NVIDIA/MatX
An efficient C++17 GPU numerical computing library with Python-like syntax
openhackathons-org/gpubootcamp
This repository consists for gpu bootcamp material for HPC and AI