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2d-ising-model-monte-carlo-

Monte Carlo simulation for a 2D Ising model. Calculates and plots heat capacity, average magnetization, magnetic susceptibility as a function of temperature. Error bars were determined using boot strapping method and autocorrelation. Written in python, using MatPlotLib and Numpy libraries.

atomate2-openmm

An add-on package to atomate2 for OpenMM

axiom_take_home

Solutions to questions as part of the initial application process.

bear-down

capstone

capstone

cdk

The Chemistry Development Kit

cdk.github.io

CDK Landing Page

cellular-automata-molecular-dynamics

cpplattica

cs160-final-project

cs267-hw3

cs267hw2-1

dagre-py

Thin python wrapper around dagre-d3

ensemble

eralchemy

Entity Relation Diagrams generation tool

fa18-hw1

Fall 2018 Homework 1

hw2-2

jobflow

jobflow is a library for writing computational workflows.

labs

This is a collection of tutorials for learning how to use Docker with various tools. Contributions welcome.

lammps-md-pdh

Parses dump files from LAMMPS MD output, calculates thermodynamic properties (Maxwell Boltzman distribution, equilibrium lattice constant, bulk modulus, pressure auto correlation function, diffusion coefficient, etc..) of crystal Pd, and a solution of H in Pd lattice.

liu-group-ingester-exercise-

Converter template for python

molecular-geometry-optimizer

moleculardynamics

Lennard-Jones Fluid. Work in progress.

my_strava_leaderboard

my_strava_leaderboard

openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

personal_website

proj1

pokeportal

pylattica

A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.

pymatgen-io-openmm

A Pymatgen IO module for setting up OpenMM simulations.

rubyonrails