jeremyleung521
Graduate Student Researcher at the Chong Lab @ University of Pittsburgh.
University of PittsburghPittsburgh, PA
Pinned Repositories
Advent_of_Code2022
Advent_of_Code2023
Advent of Code2023 Attempts
basic_nacl_complete
bdpa_scripts
A repository with relevant scripts for the BdpA paper.
code_examples
A bunch of code examples
LPATH
A user-friendly, Python tool for clustering pathways from molecular dynamics simulations.
westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
westpa-feedstock
A conda-smithy repository for westpa.
westpa-test-systems
Different WESTPA simulations for quick testing
tutorials
Landing Page/HUB for all WESTPA Tutorials
jeremyleung521's Repositories
jeremyleung521/LPATH
A user-friendly, Python tool for clustering pathways from molecular dynamics simulations.
jeremyleung521/westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
jeremyleung521/Advent_of_Code2022
jeremyleung521/Advent_of_Code2023
Advent of Code2023 Attempts
jeremyleung521/code_examples
A bunch of code examples
jeremyleung521/westpa-feedstock
A conda-smithy repository for westpa.
jeremyleung521/westpa-test-systems
Different WESTPA simulations for quick testing
jeremyleung521/bootcamp_2023
A sample package for MSF 2023 bootcamp.
jeremyleung521/deepdrivewestpa
Implementing binless WESTPA with DeepDriveMD using the ntl9 SynD object.
jeremyleung521/End-to-End-AI-for-Science
This repository containts materials for End-to-End AI for Science
jeremyleung521/fundamental_pathways
A collection of scripts for finding the "fundamental" pathways in a weighted ensemble simulation
jeremyleung521/h2p-quickstart
Quick start script for H2P
jeremyleung521/MDANCE
MDANCE is a flexible n-ary clustering package for all applications.
jeremyleung521/mdlearn
Machine learning for molecular dynamics
jeremyleung521/mdltraj
An (Trimmed down) open library for the analysis of molecular dynamics trajectories
jeremyleung521/mdtraj
An open library for the analysis of molecular dynamics trajectories
jeremyleung521/mdtraj-feedstock
A conda-smithy repository for mdtraj.
jeremyleung521/molecool
A very cool molecular visualizer
jeremyleung521/msm_we
jeremyleung521/odld
A simple tests system for WESTPA testing and debugging
jeremyleung521/odld_dw
A simple double-well system for WESTPA testing and debugging
jeremyleung521/periodic-table
jeremyleung521/psc-workshop
jeremyleung521/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
jeremyleung521/SynD
Library for easily creating and using highly efficient, arbitrarily complex synthetic dynamics models
jeremyleung521/test-hdf5
jeremyleung521/westpa-workshop2024-colab
Backup WESTPA Workshop2024 Notebooks for Google CoLab
jeremyleung521/westpa-workshop2024-tutorials
WESTPA Workshop 2024 Tutorial Files
jeremyleung521/westpa2_tutorials
Tutorials and additional documentation for the WESTPA 2.0. (For future LiveCoMS Tutorial Paper)
jeremyleung521/westpa_tutorials
Tutorials and additional documentation for the WESTPA suite