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a-quick-tour-guide-for-linjun-group

浙江大学王林军课题组本科生入门指南

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

bagel

Brilliantly Advanced General Electronic-structure Library

ce-tddft

Real-time TDDFT for Quantum-Espresso

chem179-spring2024

chinese-landscape-painting-dataset

Dataset used for WACV 2021 paper: "End-to-End Chinese Landscape Painting Creation Using Generative Adversarial Networks"

cp2k

Quantum chemistry and solid state physics software package

cppe

C++ and Python library for Polarizable Embedding

cuda-programming-with-python

关于书籍CUDA Programming使用了pycuda模块的Python版本的示例代码

cython

The most widely used Python to C compiler

expert_baidu_encyclopedia

国内部分高校和科研院所专家的百度词条信息（文本）

ezscf

EZSCF is the name of this purely Python-based RHF/RMP2 program of atomic systems, mainly used for the bachelor's thesis of Xiao Liu @ BNU. The name EZSCF is a homophone with "Easy SCF" and also a pun on the initial Chinese Pinyin letters of Xiao's beloved Alma Mater, Hangzhou No.2 High School (aka 杭州二中 or HZEZ).

github-slideshow

A robot powered training repository :robot:

hartree-fock

A demonstration of Hartree Fock program

hugo-theme-pure

A pure theme for Hugo

janus

Python library for adaptive QM/MM methods

juliachem.jl

A research-grade quantum chemistry program written in Julia

learn-vim

A book for learning the Vim editor the smart way.

libecp

calculation of effective core potential (ECP) integrals in quantum chemistry codes

libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

libmsym

molecular point group symmetry lib

mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

mol-cycle-gan

Mol-CycleGAN - a generative model for molecular optimization

molfdir

Program for Molecular Fock Dirac calculations

mrh

MRH's research code

neci_stable

Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

nlp-beginner

NLP上手教程

openfermion

The electronic structure package for quantum computers.

particle-simulation

An n-particle simulation using Lennard-Jones potential.

programmingprojects

C++ Programming Tutorial in Chemistry