5.1. Preliminaries

The IOData container is a class that handles all I/O operations in PyBEST. It allows the user to conveniently read/dump data from/to disk using various file formats. Furthermore, the IOData container is used to generate internal checkpoint files that can be used for restarts in PyBEST. In this section, we will briefly explain how to properly use the IOData container and mention the most important PyBEST standards and conventions concerning I/O operations and the IOData container.

Since all electronic structure methods return an instane of the IOData class, the corresponding data (that is, the results of an electronic structure calculation) can be easily accessed, modified, and manipulated. See, for instance, Dumping data to file and Reading data from file for more details. Specifically, Filling the IOData container will show you how to create new attributes and how to delete existing attributes in the IOData container.

Note

Using a simple syntax described here, you can easily

• create new attributes

• modify existing attributes

• delete existing attributes

in the IOData container.