Main Calculation PluginΒΆ

The crystal17.main plugin is designed with a more programmatic input interface. It creates the input .d12 and .gui files, from a set of AiiDa Data nodes.


The approach mirrors closely that of the plugin, which is discussed in this tutorial


See Main Calculation Immigration for a method to immigrate existing output/input files as a crystal17.main calculation.

This chapter will show how to launch a single CRYSTAL17 calculation. We will look at how to run a computation via the terminal, then how to construct the inputs for a computation in Python. It is assumed that you have already performed the installation, and that you already set up a computer (with verdi),installed CRYSTAL17 and the runcry17 executable on the cluster and in AiiDA. Although the code should be quite readable, a basic knowledge of Python and object programming is useful.