Pinned Repositories
antons_opengl_tutorials_book
Anton's OpenGL 4 Tutorials book - Demo Code
ase_pwdft
Module than runs pwdft using ASE (calculator)
cubature
multi-dimensional adaptive integration (cubature) in C
cube3D
Find critical points and bond path in a density cube
hindRotor
Project in C++ for hindered Rotors
iodata
A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats
nuclearE
Small code to work with pandas dataframe and get nuclear repulsion energy
OrbSycl
A program that evaluate a scalar field (orbital) using SYCL
pyCosito
A workflow for testing PWDFT and QE codes in Aurora/Sunspot
rayhe88's Repositories
rayhe88/hindRotor
Project in C++ for hindered Rotors
rayhe88/ase_pwdft
Module than runs pwdft using ASE (calculator)
rayhe88/cube3D
Find critical points and bond path in a density cube
rayhe88/iodata
A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats
rayhe88/nuclearE
Small code to work with pandas dataframe and get nuclear repulsion energy
rayhe88/antons_opengl_tutorials_book
Anton's OpenGL 4 Tutorials book - Demo Code
rayhe88/cubature
multi-dimensional adaptive integration (cubature) in C
rayhe88/OrbSycl
A program that evaluate a scalar field (orbital) using SYCL
rayhe88/pyCosito
A workflow for testing PWDFT and QE codes in Aurora/Sunspot
rayhe88/cuda-to-sycl-nbody
rayhe88/CUDALibrarySamples
CUDA Library Samples
rayhe88/data_mining_workshop
rayhe88/DOE-HPC-workflow-training
Repo for a DOE HPC workflow training event
rayhe88/double-batched-fft-library
rayhe88/espresso
Notes and tutorials on density functional theory calculation using Quantum Espresso.
rayhe88/handleWF
A code to manipulate the wave function of an electronic structure calculation in WFX format.
rayhe88/json
JSON for Modern C++
rayhe88/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
rayhe88/nvidia-docker
Build and run Docker containers leveraging NVIDIA GPUs
rayhe88/openmp_tutorial
OpenMP Tutorial
rayhe88/parserPWDFT
small parser for PWDFT timings
rayhe88/parserQE
Small parser to QuantumEspresso outputs
rayhe88/PWDFT
PW DFT development for NWChemEx
rayhe88/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
rayhe88/rayhe88
Config files for my GitHub profile.
rayhe88/sampleproject
A sample project that exists for PyPUG's "Tutorial on Packaging and Distributing Projects"
rayhe88/sycl-fpga-vector-add
Example of Using SYCL with CMake
rayhe88/sycltrain
Training examples for SYCL
rayhe88/syclTraining
rayhe88/testingPynta