shdchen Goto Github PK

reveal.js

The HTML Presentation Framework

ring-polymer-molecular-dynamics-in-python-and-cpp

In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(TCF) of coordinate <q(0)q(t)>. Two kinds of thermostat have been tested.

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

shc-python-tools

Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations

shell-novice

The Unix Shell

shengbte

shengbte-1

This is a GPU optimized version of ShengBTE.

shengbte-multiplatform

shengbte_data-plotting_code

slideshows

Sildeshows related to Software Carpentry

snap_for_nbmotaw_alloys

Repository for spectral neighbor analysis potential (SNAP) model development.

spark_tutorial

500+ spark short code examples in jupyter notebook!

sqsgenerator

A command line tool written in Python/C++ for finding optimized SQS structures

sumo

Heavyweight plotting tools for ab initio calculations

swcarpentry

A meta-repository to help navigate the many lessons and repos of the Software Carpentry Community

tdep

The Temperature Dependent Effective Potentials (TDEP) code

tdep-tutorials

TDEP Tutorials

tensorpotential

TensorFlow based interface for ML potentials development, fitting and evaluation

tensorrt-llm

TensorRT-LLM provides users with an easy-to-use Python API to define Large Language Models (LLMs) and build TensorRT engines that contain state-of-the-art optimizations to perform inference efficiently on NVIDIA GPUs. TensorRT-LLM also contains components to create Python and C++ runtimes that execute those TensorRT engines.

the-art-of-command-line

Master the command line, in one page

thermoelectric

ThermoElectric is a computational framework that computes electron transport coefficients.

tiny-cuda-nn

Lightning fast C++/CUDA neural network framework

tools.tdep

tqdm

:zap: A Fast, Extensible Progress Bar for Python and CLI

umap

Uniform Manifold Approximation and Projection

upho

Band unfolding for phonons

usd-tutorials-and-examples

USD educational materials

vasp-interactive

vasppy

A Python suite for manipulating VASP input and output