rayhe88 Goto Github PK

antons_opengl_tutorials_book

Anton's OpenGL 4 Tutorials book - Demo Code

ase_pwdft

Module than runs pwdft using ASE (calculator)

cube3d

Find critical points and bond path in a density cube

cudalibrarysamples

CUDA Library Samples

data_mining_workshop

doe-hpc-workflow-training

Repo for a DOE HPC workflow training event

double-batched-fft-library

espresso

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

grid

Python library for Molecular Integration

hindrotor

Project in C++ for hindered Rotors

iodata

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

json

JSON for Modern C++

mace

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

nucleare

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

nvidia-docker

Build and run Docker containers leveraging NVIDIA GPUs

orbsycl

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

parserpwdft

small parser for PWDFT timings

parserqe

Small parser to QuantumEspresso outputs

pwdft

PW DFT development for NWChemEx

pycosito

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

pynta

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

rayhe88

Config files for my GitHub profile.

sampleproject

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

sycl-fpga-vector-add

Example of Using SYCL with CMake

sycltrain

Training examples for SYCL

sycltraining

testingpynta