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algorithmqiuzhao

calphy

A Python library and command line interface for automated free energy calculations

codinginterviewsnotes

涵盖C++ Primer 5th、 effective C++ 、 STL api和demos C++ 基础知识与理论、 智能指针、C++11、 Git教程 Linux命令 Unix操作系统（进程、线程、内存管理、信号）计算机网络、 数据结构（排序、查找）、数据库、、C++对象模型、 设计模式、算法（《剑指offer》、leetcode、lintcode、hihocoder、《王道程序员求职宝典》）、面试题、嵌入式相关等

codon

A high-performance, zero-overhead, extensible Python compiler using LLVM

configurationfiles

configuration files, such as repo (download android source file)、.git-completion.bash(git autocomplete bash)

cp2k

Quantum chemistry and solid state physics software package

cuda-samples

Samples for CUDA Developers which demonstrates features in CUDA Toolkit

ddpcm

A fast domain decomposition based implementation of the COSMO solvation model

ddx

Fast continuum solvation based on domain decomposition

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

docs-l10n

Translations of TensorFlow documentation

doi2bib2

dvr3d

Codes for calculating the rovibrational spectra of triatomic molecules

geometric

Geometry optimization code that includes the TRIC coordinate system

git

git_lec

hartree-fock-in-cpp

Hartree-Fock code written in full C++ standard

libcint

general GTO integrals for quantum chemistry

linux

Linux kernel source tree

minibufexpl.vim

Elegant buffer explorer - takes very little screen space

model-zoo

Dataset and PES by Jun Li's Group

multimode

A Bowman Group production

nwchem

NWChem: Open Source High-Performance Computational Chemistry

oareactdiff

An object-aware diffusion model for generating chemical reactions

optimizing-dgemm-on-intel-cpus-with-avx512f

Stepwise optimizations of DGEMM on CPU, reaching performance faster than Intel MKL eventually, even under multithreading.

par2018

2018 并行计算课程 repo

pilot

Pilot – mini game engine for games104

plumed2

Development version of plumed 2

programmingprojects

C++ Programming Tutorial in Chemistry

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python