mattwthompson

dftbplus_wrapper

Experiments in running DFTB+ from Python

OPLSAA-foyer

Implementation of the OPLS-AA force field as a foyer force field

scripts

Disorganized collection of scripts that served some purpose at some point in time

dotfiles

Collection of assorted doftfiles

qmd

in silico generation of carbide-derived carbons

.github

Trying out "default community health" files

aqueous-electrolytes

bead_spring

mBuild recipe for bead-spring polymers

benchmark_foyer

Benchmark foyer

Cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

cassandra_example

chemper

Repository for Chemical Perception Sampling Tools

dockerfiles

some Dockerfile(s) I use (or claim to)

droplet-builder

forcefield_perfluoroethers

frappuccino

Freeze your API

geomeTRIC

Geometry optimization code that includes the TRIC coordinate system

matplotlib

matplotlib: plotting with Python

mbuild-examples

mBuild examples

mbuild-feedstock

A conda-smithy repository for mbuild.

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

mosdef-hub.github.io

Umbrella Website for MoSDeF

mosdef_cassandra-1

MoSDeF compatible wrapper for Cassandra Monte Carlo code

oak_ridge

openff

[experimental] metapackage Open Force Field software stack

Pore-Builder

mBuild recipe for building slit-pores.

psi4meta

tools for managing Psi4

pydantic

Data parsing and validation using Python type hints

qcportal-feedstock

A conda-smithy repository for qcportal.

toolkit-installer-constructor

Recipe for making single-file installers of the Open Force Field toolkit