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VACUUMMS

VACUUMMS (Void Analysis Codes and Unix 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.

LICENSE

Copyright (C) 2003-2024 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.

CITATION

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

ADDITIONAL REFERENCE

Context: https://repositories.lib.utexas.edu/handle/2152/3515

Summary slides: https://www.xsede.org/documents/234989/378230/XSEDE12-willmore.pdf

Videos: https://www.youtube.com/playlist?list=PLb1z5T_SBfZgV0-0qzXOeYTgL8NkGST2w

MODULES:

There is currently one optional module, variational and it includes its own examples.

QUICK START GUIDE

Installation

via spack

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

via CMake

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

See individual commands for usage info, e.g.:

$ ddx -usage

USER AND DEVELOPER GUIDES

IO Formats

Applications User Guide

Utilities User Guide

Developer Guide

Roadmap

Release Notes

Examples:

Polystyrene

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  • POV-Ray SDL 96.8%
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