rayhe88

OrbSycl

A program that evaluate a scalar field (orbital) using SYCL

handleWF

A code to manipulate the wave function of an electronic structure calculation in WFX format.

ase_pwdft

Module than runs pwdft using ASE (calculator)

parserPWDFT

small parser for PWDFT timings

parserQE

Small parser to QuantumEspresso outputs

pyCosito

A workflow for testing PWDFT and QE codes in Aurora/Sunspot

pynta

Pynta - an automated workflow for reaction path exploration on metallic surfaces

PWDFT

PW DFT development for NWChemEx

hindRotor

Project in C++ for hindered Rotors

cuda-to-sycl-nbody

antons_opengl_tutorials_book

Anton's OpenGL 4 Tutorials book - Demo Code

data_mining_workshop

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

testingPynta

syclTraining

openmp_tutorial

OpenMP Tutorial

cubature

multi-dimensional adaptive integration (cubature) in C

espresso

Notes and tutorials on density functional theory calculation using Quantum Espresso.

DOE-HPC-workflow-training

Repo for a DOE HPC workflow training event

cube3D

Find critical points and bond path in a density cube

double-batched-fft-library

CUDALibrarySamples

CUDA Library Samples

json

JSON for Modern C++

sycltrain

Training examples for SYCL

rayhe88

Config files for my GitHub profile.

sampleproject

A sample project that exists for PyPUG's "Tutorial on Packaging and Distributing Projects"

nuclearE

Small code to work with pandas dataframe and get nuclear repulsion energy

sycl-fpga-vector-add

Example of Using SYCL with CMake

nvidia-docker

Build and run Docker containers leveraging NVIDIA GPUs

iodata

A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats