Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

strace is a diagnostic, debugging and instructional userspace utility for Linux

Productive, portable, and performant GPU programming in Python.

general GTO integrals for quantum chemistry

A plugin to use Nvidia GPU in PySCF package

MSVC's implementation of the C++ Standard Library.

A retargetable MLIR-based machine learning compiler and runtime toolkit.

stdgpu: Efficient STL-like Data Structures on the GPU

C++ and Python support for the CUDA Quantum programming model for heterogeneous quantum-classical workflows

free finite-difference time-domain (FDTD) software for electromagnetic simulations

[ARCHIVED] The C++ parallel algorithms library. See https://github.com/NVIDIA/cccl

Samples for CUDA Developers which demonstrates features in CUDA Toolkit

A self-contained JavaScript wiki for the browser, Node.js, AWS Lambda etc.

A curated list of awesome C++ (or C) frameworks, libraries, resources, and shiny things. Inspired by awesome-... stuff.

The official sources for the RDKit library

The LLVM Project is a collection of modular and reusable compiler and toolchain technologies.

A Study Path for Game Programmer

PyTorch tutorials and best practices.

An unofficial styleguide and best practices summary for PyTorch

LO DGLAP for fragmentation functions

A resource for learning about Machine learning & Deep Learning

Lecture notes and codes for the course "Numerical Modelling in Fortran" given by Prof. Paul Tackley, ETH Zurich

Capstone project of Udacity nd 940

Parallel Computing and Scientific Machine Learning (SciML): Methods and Applications (MIT 18.337J/6.338J)

Jupyter kernel for the C++ programming language

Google Research

Differentiable, Hardware Accelerated, Molecular Dynamics

Machine learning algorithms for many-body quantum systems