Software

Open-source software from the group. 13 are Python packages on PyPI; the rest are linked to their documentation and source.

Molecular simulation & structure

pestiferv3.24.2

A NAMD topology/coordinate system preparation tool

pip install pestifer

htpolynetv2.14.0

Automated MD System Builder for Amorphous Network Polymers

pip install htpolynet

pidibblev1.12.1

A complete Protein Data Bank (PDB) file parser

pip install pidibble

CFACV

A collective-variables module for NAMD2

Thermodynamics tools (Sandler)

sandlertoolsv0.6.2

A metapackage combining several computational tools based on Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler

pip install sandlertools

sandlersteamv0.12.3

Steam tables from Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler

pip install sandlersteam

sandlercubicsv0.11.0

Cubic equations of state from Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler

pip install sandlercubics

sandlerpropsv0.7.0

A python interface to the pure-component properties database for Sandler 5e

pip install sandlerprops

sandlerchemeqv0.3.2

A package implementing computational tools for chemical equilibrium calculations based on Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler

pip install sandlerchemeq

sandlercorrespondingstatesv0.5.0

Corresponding states utilities from Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler

pip install sandlercorrespondingstates

sandlermiscv0.4.2

Miscellaneous utilities from Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler

pip install sandlermisc

Teaching & assessment

pygacityv0.10.2

A framework for exam and assignment generation using LaTeX and pythontex

pip install pygacity

pyaotav0.5.0

Python app for generating and grading exams.

pip install pyaota

Developer tools

yclepticv2.4.4

A YAML-format configuration generator

pip install ycleptic

fleet

Tools and skills for running a fleet of long-lived Claude Code sessions

Utilities

offprint

A plain-folder copy of a Mendeley paper library