Main Calculation Plugin

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.

Note

The approach mirrors closely that of the aiida-quantumespresso.pw plugin, which is discussed in this tutorial

Note

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.

• Command Line Interface
  • Example Script Execution
  • Input and Output Parameters
  • Input and Output Structures
  • Structure Settings Data
  • Basis Sets
• Python API Walk-through
  • Parameters
  • Structure
  • Structure Settings
    • Properties by Kind
    • Symmetry
  • Pre-Processing of the Structure
  • Basis Sets
  • Input Preparation and Validation
  • Creating and Submitting Calculation