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alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

cal_sci

calphy

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

dealii

The development repository for the deal.II finite element library.

deepspin_tutorial

electronic-wechat

:speech_balloon: A better WeChat on macOS and Linux. Built with Electron by Zhongyi Tong.

emcee

The Python ensemble sampling toolkit for affine-invariant MCMC

fluidfreeenergyforlammps

Fluid-phase Free-energy Calculation package for LAMMPS

lammps-input-files

LAMMPS inputs and data files

md_utils

A variety of scripts to aid MD simulations, especially with Lammps.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mddatasetbuilder

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

mdtoolbox

MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories

n2p2

n2p2 - A Neural Network Potential Package

ogs

Experimental OGS-6 source code

oh-my-zsh

A delightful community-driven (with 1,000+ contributors) framework for managing your zsh configuration. Includes 200+ optional plugins (rails, git, OSX, hub, capistrano, brew, ant, php, python, etc), over 140 themes to spice up your morning, and an auto-update tool so that makes it easy to keep up with the latest updates from the community.

pestpp

PEST++ inverse model project

pyemma

🚂 Python API for Emma's Markov Model Algorithms 🚂

reaktoro

Do not use this repo yet! Offical repo at https://bitbucket.org/reaktoro/reaktoro

repo

Debian CN Community Repo

sgdml

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model