jdrusso

msm_we

History-augmented Markov analysis of weighted ensemble trajectories.

SynD-Examples

Examples for synthetic dynamics

SynD

Library for easily creating and using highly efficient, arbitrarily complex synthetic dynamics models

stratified_clustering

Implementation of stratified clustering

westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

awesome-science

Awesome list of various tools for doing science

BayesianBootstrap

docker_westpa

Demo of a Docker container running WESTPA in a Jupyter notebook

gmx_tune

hamsm_restarting_tutorial

msm-synmd

westpa2_tutorials

Tutorials and additional documentation for the WESTPA 2.0. (For future LiveCoMS Tutorial Paper)

mr_toolkit

Tools for estimating and analyzing reweighted Markov models from MD data.

remote_thermostat

man i hate being cold

AdventOfCode-2022

Advent of code, December 2022

augment_h5

Code for augmenting WESTPA HDF5 file with simulation data

Auto-GPT

An experimental open-source attempt to make GPT-4 fully autonomous.

chat-todo-plugin

✅ ChatGPT Plugin for managing a TODO list

chatgpt-retrieval-plugin

The ChatGPT Retrieval Plugin lets you easily search and find personal or work documents by asking questions in everyday language.

ha-gtfs-rt-v2

Real-time transit information for Home Assistant

hamsm-restarting-examples

Examples of haMSM restarting with WESTPA

Home-Assistant-Mail-And-Packages

Home Assistant integration providing day of package counts and USPS informed delivery images.

jdrusso

nbdev-hello-world

Test repo for playing with nbdev

notion_mcmap

Minecraft maps generated from location data in a Notion database

ray_distributed

Sample Jupyter notebooks and SLURM scripts for launching Ray + workers on a cluster

sigopt-examples

Optimization Examples with SigOpt

simple-proteinlike-msm

westpa-zmq-docker

westpa_tutorials

Tutorials and additional documentation for the WESTPA suite