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2017-cmp

computational physics class - 2017 fall

awesome-python

A curated list of awesome Python frameworks, libraries, software and resources

byte-of-python

Beginners book on Python - start here if you don't know programming

cirno-opensource

CIrno+Opensource

cmake-tutorial

Hands-on exercises for a brief CMake tutorial

collection_of_frequency_scale_factors

A collection of frequency scale factors from various sources.

computational_physics_a

计算物理A（丁泽军/孙霞）- 代码报告

cuda_on_arm

code from nvidia

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dft-book

A book on modeling materials using VASP, ase and vasp

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

donofsw

Donostia Natural Orbital Functional Software

dpgen

The deep potential generator

easymecp

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

esam

An Introduction to the Electronic Structure of Atoms and Molecules by bader

fudan-coursera

复旦大学课程资源（计算机专业的课程已全部上传~）

gasp-python

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

gmx_tutorials_livecoms

LiveCoMS GROMACS Tutorials Paper

gromacs-free-energy-calculation

This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/index.html; https://github.com/ruanyangry/gromacs-lammps-process-simulation.

handson-ml

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.

hello_world

ising-gpu

GPU-accelerated Monte Carlo simulations of 2D Ising Model

kmclib

A kinetic Monte Carlo Python/C++ library.

lammps-analysis-code

This repository contained Fortran and python code used to analysis lammps output file.

lammps-data-file

[UNMAINTAINED] Lammps data file creation

lammps-web

A web version of LAMMPS.

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

latex-template-cn

\LaTeX 中文模版收集。

libmsym

molecular point group symmetry lib