kleinZhf's repositories
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
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
dvr3d
Codes for calculating the rovibrational spectra of triatomic molecules
geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
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
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.
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
pyberny
Molecular structure optimizer
pybind11
Seamless operability between C++11 and Python
pyscf
Python module for quantum chemistry
pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
ScaLAPACK.jl
Wrap ScaLAPACK in Julia