daico007

2020books

20 Most-Recommended Books for Software Developers

allanlab

Allan Lab website

calculator

Calculator class to showcase git development

coMMParE

Comparing Molecular Mechanics Potential Energies

constrainmol

Simple bond constraint solver

departmental_template

dftbplus

DFTB+ general package for performing fast atomistic simulations

dimension-jekyll-theme

A Jekyll version of the "Dimension" theme by HTML5 UP.

dotfiles

My beloved Linux dot files for zsh, tmux, git, tig, vim, mpd, mutt, rtorrent, weechat, xmonad, urxvt, vimperator, ranger...

ES140X

GAFF-foyer

mbuild-examples

mBuild examples

mbuild_screening

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

ML-From-Scratch

Machine Learning From Scratch. Bare bones NumPy implementations of machine learning models and algorithms with a focus on accessibility. Aims to cover everything from linear regression to deep learning.

monolayer_screening

mosdef-workflows

mosdef_slitpore

A variety of water and carbon slit-pore simulations

mpc_screening

nanoparticle_optimization

NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching

openforcefield

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

SC3260_HPC

Lectures for the SC3260 HPC course at Vanderbilt

scikit-learn

scikit-learn: machine learning in Python

Scipy2020-MoSDeF

MoSDeF Poster for Scipy2020

sympy

A computer algebra system written in pure Python

TNP

Tethered Nanoparticle

xyz2mol

Converts and xyz file to an RDKit mol object