Main Calculation Plugin¶
crystal17.main plugin is designed with a more programmatic
input interface. It creates the input
from a set of AiiDa
The approach mirrors closely that of the
which is discussed in this tutorial
See Main Calculation Immigration for a method
to immigrate existing output/input files as a
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
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.
- Command Line Interface
- Python API Walk-through