Free volume in a simulated sample of polystyrene.
VACUUMMS (Void Analysis Codes and Unix-like Utilities for Molecular Modeling and Simulation) is a collection of codes developed over the course of a research career, specifically for analyzing Free Volume in materials.
Beginning with version 1.3.0, VACUUMMS development focuses on the C++ interface, which in turn supports the python interface. The original command line interface and utilities still exist and shall remain largely unchanged, however they are now considered deprecated in favor of the new interfaces, when available. See the JuPyter examples below for an introduction.
Copyright (C) 2003-2025 Frank T Willmore
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Please reference the following publication/doi in citing this work:
A toolkit for the analysis and visualization of free volume in materials
Frank T Willmore
Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the campus and beyond Article No. 30
ISBN: 978-1-4503-1602-6 doi:10.1145/2335755.2335826
https://dl.acm.org/doi/abs/10.1145/2335755.2335826
Thesis for which original codes were developed: https://repositories.lib.utexas.edu/handle/2152/3515
Original white paper describing the software
Videos: https://www.youtube.com/playlist?list=PLb1z5T_SBfZgV0-0qzXOeYTgL8NkGST2w
Get spack:
$ git clone https://github.com/spack/spack
Activate spack:
$ . spack/share/spack/setup-env.sh
Install:
$ spack install vacuumms
Load into the user environment:
$ spack load vacuumms
VACUUMMS can also be installed using the CMake build system generator:
$ git clone https://github.com/VACUUMMS/VACUUMMS
$ cd VACUUMMS
$ mkdir cmake
$ cd cmake
$ ccmake ..
Select the desired options from the ccmake generator screen, generate, and exit ccmake. Then invoke make to build VACUUMMS:
$ make
$ make install
VACUUMMS can also be installed using conda/mamba. There is a pre-built conda binary, or it can be built from source following instructions at:
BUILDING_AND_USING CONDA_PACKAGE
JuPyter - Examples using the JuPyter/python interface to the C++ library and variational module. Includes PDF of complete notebooks as well as the .ipynb (JuPyter) code used to create them.
Variational - Examples using the C++ interface and variational module.
Polystyrene - An example using the original CLI (command line interface) and bash scripts.
Those interested in using VACUUMMS software are encouraged and invited to reach out directly for assistance.