Zeo++ - High throughput analysis of crystalline porous materials

Download

The current version of the code is available for download here:

Version 0.2.2, released 12/11/2013 – the version 0.2.2 is the third public release of Zeo++ code.

To download the source code you will need login credentials available upon registration. The registration form is available here.

Installation

The package contains the C++ source code, example files, miscellaneous utilities, and documentation. The package also contains the latest version of Voro++ library. On Linux, Mac OS, and Windows (using Cygwin), the compilation and installation can be carried out using GNU Make.

Step by step compilation instructions:

Download and unpack the provided Zeo++ package (the following commands will create zeo++-0.2.2 directory containing the Zeo++ code; Voro++ library will be placed in one of subfolders (zeo++-0.2.2/voro++)):

gunzip zeo++-0.2.2.tar.gz tar xvf zeo++-0.2.2.tar

Compile Voro++ library (you may need first to review config.mk file in zeo++-0.2.2/voro++/ directory; please check Voro++ documentation or read zeo++-0.2.2/voro++/README):

cd zeo++-0.2.2/voro++/src make

Compile Zeo++ code:

cd ../.. make

Step (3) will create "network" binary inside zeo++-0.2.2 directory. This is the main Zeo++ binary. Please view Examples pages for a crash-course on using Zeo++. Details of the code are available on Documentation pages. A short help page is displayed when Zeo++ is executed without parameters:

./network

Contact

If you find this software useful, please contact me, as hearing back from people greatly helps in the development of the code. I am very interested to hear of additional features that people would find useful that Zeo++ currently does not support.

References

If you plan to publish an academic paper using this software, please consider citing the following publication

T.F. Willems, C.H. Rycroft, M. Kazi, J.C. Meza, and M. Haranczyk, Algorithms and tools for high-throughput geometry- based analysis of crystalline porous materials, Microporous and Mesoporous Materials, 149 (2012) 134-141, doi:10.1016/j.micromeso.2011.08.020.
R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of identifying geometrically diverse sets of crystalline porous materials, J. Chem. Information and Modelling, doi:10.1021/ci200386x.

The first reference is the main Zeo++ reference describing the idea of using Voronoi networks in analysis of porous materials. The second reference describes extensions allowing sampling of structures from a database of porous materials using divrsity-based selection.

Licensing

This project is free, open-source software, released through the Lawrence Berkeley Laboratory and the US Department of Energy. It is distributed under a modified BSD license, that makes it free for any purpose. The full text of the license is distributed with the code. Any questions about licensing should be directed to the LBNL Tech Transfer department.

Acknowledgement

This work was supported by the U.S. Department of Energy under contract DE-AC02-05CH11231 and through SciDAC project #CSNEW918 entitled “Knowledge guided screening tools for identification of porous materials for CO2 separations”.