ZEO++: Difference between revisions

Latest revision as of 19:47, 27 May 2022

Description

Zeo++ is a open source software for performing high-throughput geometry-based analysis of porous materials and their voids. The main code provides capabilities to calculate the following:

Pore diameters
Surface area and volume
"Per channel" analysis
Pore Size Distribution (PSD)
Hologram representations
Stochastic ray approaches
Distance grid calculations
File format conversion and visualization aids

The structure of the code makes it particularly well-suited to many problems in physics and materials science, where Voronoi cells can be a useful method of analyzing particle packings. The structure of the code makes it particularly well-suited to many problems in physics and materials science, where Voronoi cells can be a useful method of analyzing particle packings.

Environment Modules

Run module spider zeo to find out what environment modules are available for this application.

System Variables

HPC_ZEO_DIR - installation directory
HPC_ZEO_BIN - executable directory

Citation

If you publish research that uses zeo you have to cite it as follows:

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.

@@ Line 1: / Line 1: @@
 [[Category:Software]][[Category:Chemistry]]
 {|<!--CONFIGURATION: REQUIRED-->
-|{{#vardefine:app|zeo++}}
+|{{#vardefine:app|zeo}}
 |{{#vardefine:url|http://www.maciejharanczyk.info/Zeopp/about.html}}
 <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)-->
@@ Line 10: / Line 10: @@
 |{{#vardefine:testing|}}       <!--PROFILING-->
 |{{#vardefine:faq|}}             <!--FAQ-->
-|{{#vardefine:citation|}}       <!--CITATION-->
+|{{#vardefine:citation|1}}       <!--CITATION-->
 |{{#vardefine:installation|}} <!--INSTALLATION-->
 |}
@@ Line 18: / Line 18: @@
 {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}}
-Zeo++ is a open source software for performing high-throughput geometry-based
+Zeo++ is a open source software for performing high-throughput geometry-based analysis of porous materials and their voids. The main code provides capabilities to calculate the following:
-    analysis of porous materials and their voids. The main code provides
-    capabilities to calculate the following:
-    Pore diameters
-    Surface area and volume
-    "Per channel" analysis
-    Pore Size Distribution (PSD)
-    Hologram representations
-    Stochastic ray approaches
-    Distance grid calculations
-    File format conversion and visualization aids
-    The structure of the code makes it particularly well-suited to many problems in
+*Pore diameters
-    physics and materials science, where Voronoi cells can be a useful method of
+*Surface area and volume
-    analyzing particle packings.
+*"Per channel" analysis
+*Pore Size Distribution (PSD)
+*Hologram representations
+*Stochastic ray approaches
+*Distance grid calculations
+*File format conversion and visualization aids
+The structure of the code makes it particularly well-suited to many problems in physics and materials science, where Voronoi cells can be a useful method of analyzing particle packings.
+The structure of the code makes it particularly well-suited to many problems in
+physics and materials science, where Voronoi cells can be a useful method of
+analyzing particle packings.
@@ Line 39: / Line 39: @@
 Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application.
 ==System Variables==
-* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
+* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
-* HPC_{{#uppercase:{{#var:app}}}}_BIN - executable directory
+* HPC_{{uc:{{#var:app}}}}_BIN - executable directory
 <!--Configuration-->
@@ Line 75: / Line 75: @@
 If you publish research that uses {{#var:app}} you have to cite it as follows:
-WRITE_CITATION_HERE
+[http://www.sciencedirect.com/science/article/pii/S1387181111003738 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.]
+[http://pubs.acs.org/doi/full/10.1021/ci200386x 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.]
 |}}