Input files

To illustrate the various commands, a Zeo++ input file is available in the form of an archive via this link. The file, named EDI.cssr, corresponds to a CSSR example file for EDI zeolite.

In this tutorial, we will assume that the input file contained in this archive is in the current directory. To extract it:

tar -xzf zeo++-tutorial-inputs.tar.gz

Detailed usage for the Zeo++ container

This section explains how to use the Zeo++ image. For more details about Apptainer commands, please look at this tutorial.

Zeo++ is an open-source software designed for the analysis and characterization of porous materials. The main executable in the image is the network executable. This example is adapted from Zeo++ official documentation.

The following command computes diameters of the largest included sphere, free sphere and included sphere along free sphere path using the Zeo++ container image:

apptainer exec zeoplusplus.sif network -ha -res EDI.cssr

The results are automatically written in a EDI.res output file. It should contain three values, one for each diameter, as well as the name of the output file EDI.res.

The documentation this tutorial has been extracted from contains many more examples exhibiting the features of the software. The command presented above can be easily adapted to run these examples.