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autodock-gpu

AutoDock for GPUs and other accelerators

blis

BLAS-like Library Instantiation Software Framework

blt

A streamlined CMake build system foundation for developing HPC software

camp

Compiler agnostic metaprogramming library providing concepts, type operations and tuples for C++ and cuda

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cholla

A GPU-based hydro code

cmakebuild

coupledcluster

cpp-d4

C++ port of DFT-D4

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

distributed-gpu

e3sm

Energy Exascale Earth System Model source code.

edus

Electron dynamics code for optical response calculations

ekat

Tools and libraries for writing Kokkos-enabled HPC C++ in E3SM ecosystem

exchcxx

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

fasteddy-model

An NCAR developed, parallelized and GPU-resident, large-eddy simulation code for accelerated modeling of the atmospheric boundary layer.

ga

Partitioned Global Address Space (PGAS) library for distributed arrays

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.

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

hypre

Parallel solvers for sparse linear systems featuring multigrid methods.

inq

This is a mirror. Please check our main website on gitlab.

jdftx

JDFTx: software for joint density functional theory

kokkos

Kokkos C++ Performance Portability Programming EcoSystem: The Programming Model - Parallel Execution and Memory Abstraction

lammps

Public development project of the LAMMPS MD software package

librett

linalg-cmake-modules

llvm

Intel staging area for llvm.org contribution. Home for Intel LLVM-based projects.

llvm-test-suite

madness

Multiresolution Adaptive Numerical Environment for Scientific Simulation

ml-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"