agoetz's Stars
NVIDIA/cuda-samples
Samples for CUDA Developers which demonstrates features in CUDA Toolkit
whitead/paper-qa
LLM Chain for answering questions from documents with citations
DTolm/VkFFT
Vulkan/CUDA/HIP/OpenCL/Level Zero/Metal Fast Fourier Transform library
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
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
evolutionaryscale/esm
hsiaoyi0504/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
karlrupp/microprocessor-trend-data
Data repository for my blog series on microprocessor trend data.
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
LLNL/HPC-Tutorials
Future home of hpc-tutorials.llnl.gov
OpenChemistry/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
cando-developers/cando
Cando chemistry language
merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
OpenFreeEnergy/openfe
The Open Free Energy toolkit
pyscf/gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
tblite/tblite
Light-weight tight-binding framework
kthpanor/echem
eChem: Jupyter book on theoretical chemistry
TREX-CoE/trexio
TREX I/O library
theochem/grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
qiskit-community/qiskit-dell-runtime
Qiskit Dell Runtime is a Qiskit Runtime platform that can execute classical-quantum code on both local and on-premise environments. With this platform, hybrid classical-quantum code bundle can be developed and executed. Powered by Qiskit Runtime API, this execution model provides close-integration of classical and quantum execution.
wavefunction91/GauXC
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
wavefunction91/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
ValeevGroup/libintx
wavefunction91/IntegratorXX
Reusable DFT Grids for the Masses
hovo1990/CIP_Nextflow_on_HPC
How to use Nextflow to deploy tasks on HPC
codeplaysoftware/sycl-project-list
SYCL Open Source Projects List
LoyolaChicagoCode/unoapi-dpcpp-examples
agoetz/syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
SDSU-Research-CI/ic-intro
An introduction to containers, git and Jupyter notebooks using the Instructional Cluster at San Diego State.