AlexTan8

minio

MinIO is a high-performance, S3 compatible object store, open sourced under GNU AGPLv3 license.

docker_practice

Learn and understand Docker&Container technologies, with real DevOps practice!

SciencePlots

Matplotlib styles for scientific plotting

hashmd

Hackable Markdown Editor and Viewer (WIP)

openmlsys-zh

《Machine Learning Systems: Design and Implementation》- Chinese Version

Developer-Books

编程开发相关书单列表整理

pycallgraph

pycallgraph is a Python module that creates call graphs for Python programs.

pyscf

Python module for quantum chemistry

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

XQuartz

An X11 server and client libraries for macOS

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

AI2BMD

AI-powered ab initio biomolecular dynamics simulation

libmsym

molecular point group symmetry lib

pyscfad

PySCF with auto-differentiation

differentiable-atomistic-potentials

Automatically differentiable atomistic potentials for molecular simulations

simple-dftd3

reimplementation of the DFT-D3 program

FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments

markov-molecular-sampling

GLaDOS

Web Interface for ChEMBL @ EMBL-EBI

jaqmc

JAX accelerated Quantum Monte Carlo

hdf5view

Simple Qt/Python based viewer for HDF5 files

GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

OpenMM-MD

Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations

CUDA_Tutorial

hdfdict

Helps h5py to dump and load dictionaries.

FermiNet_with_ECP

An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.

dict-deep

Very simple deep_set and deep_get functions to access nested dict structure using 'dotted strings' or lists as key

MD-AlanineDipeptide

Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

openmm-cookbook

A collection of code snippets for doing molecular simulations with OpenMM.

Summer-School-Materials

Summer school and workshop on parallel computing funded by ECP, MolSSI and others - Summer school materials