agoetz

Tangelo

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

AI2BMD

AI-powered ab initio biomolecular dynamics simulation

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

orbkit

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

esm

openfe

The Open Free Energy toolkit

CIP_Nextflow_on_HPC

How to use Nextflow to deploy tasks on HPC

cuda-samples

Samples for CUDA Developers which demonstrates features in CUDA Toolkit

grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

trexio

TREX I/O library

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

echem

eChem: Jupyter book on theoretical chemistry

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-python-chemistry

A curated list of Python packages related to chemistry

tblite

Light-weight tight-binding framework

IntegratorXX

Reusable DFT Grids for the Masses

ExchCXX

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

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.

ic-intro

An introduction to containers, git and Jupyter notebooks using the Instructional Cluster at San Diego State.

VkFFT

Vulkan/CUDA/HIP/OpenCL/Level Zero/Metal Fast Fourier Transform library

syclacademy

SYCL Academy, a set of learning materials for SYCL heterogeneous programming

libintx

HPC-Tutorials

Future home of hpc-tutorials.llnl.gov

microprocessor-trend-data

Data repository for my blog series on microprocessor trend data.

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.

paper-qa

LLM Chain for answering questions from documents with citations

QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package

cando

Cando chemistry language