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molecules

Machine learning for molecular dynamics.

molecules-deprecated

Machine learning for molecular dynamics

ms-python-package-template

Template for Python Projects

multi-rl-workflow

Workflows that concurrently train, use, and gather training data for multiple RL models

numba

NumPy aware dynamic Python compiler using LLVM

openfermion-pyscf

OpenFermion plugin to interface with the electronic structure package PySCF.

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm_benchmark

openmm_ppc

openmm version working on PPC

parmed

Parameter/topology editor and molecular simulator

parsl_object_registry

Registry system for managing the lifetime of expensive objects across different calls to workflow functions

playground

Some code as reference for various applications

pybilt

Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.

pygcn

Graph Convolutional Networks in PyTorch

pyscf

Python module for quantum chemistry

python-template

Python package template

pytorch-beginner

pytorch tutorial for beginners

pytorch-geometric-sandbox

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

qmlabs

Ipython notebooks for our QM class based on Mark Beck's book "Quantum Mechanics: Theory and Experiment"

qutip

QuTiP: Quantum Toolbox in Python

qutip-lectures

Lectures on QuTiP: slides and ipython notebooks

qutip-notebooks

A collection of IPython notebooks using QuTiP: examples, tutorials, development test, etc.

recdiffusion

s3-pipeline

samueltbc

Simple and light Swing timer addon for TBC

schroedinger-deeplearning

A simple neural network solver for the 1-D Schrödinger equation.

sequence_study

setup.py

📦 A Human's Ultimate Guide to setup.py.