Import/Export files in QuantumATK

In this tutorial you will learn how to import and/or export files in the QuantumATK builder_icon Builder. The list of supported file types/formats is extensive, including file types .py, .hdf5, .nc, .xyz, .car, .in, .cell, .geon, .cif, POSCAR, CONTCAR, .traj, .fdf.

  • Open QuantumATK and click the Builder icon at the top left column of the vertical menu.
  • The Builder window appears:


Stash Items


The Stash is like a small desktop for all your structures! You can delete, add, and copy structures. Double-click any of the structures in your Stash to visualize it.

The Stash functionality is simple and intuitive. The illustration below highlights a few main options and functionlity.


Add from Database

One of the easiest ways to set up structures is by using the QuantumATK database.

  • Simply use Add ‣ From Database to add a known structure to the Stash:


The available structures are grouped into three different categories: Crystals, Molecules, Fullerenes.

  • You can search for structures and choose them from a list of matches.
  • Use the plus_icon button or double click the name of the structure to add it to the Stash.

Add from Files

If you have files from previous QuantumATK projects, or from a database or some other software, it is easy to load them in QuantumATK:

  • Use Add ‣ From Files and load structures from the relevant files.

Remember to choose also the file type or extension of your file (see picture below).


Add from Plugins

The QuantumATK Builder provides a range of convenient plugins for creating structures.

  • Use Add ‣ From Plugin to find a list of helpful plugins.

The list of plugins is extendable:

  • Use Help ‣ AddOn Manager to find new plugins for QuantumATK.


The plugins database keeps expanding, and you can even write your own (Python) plugins, and add them to the existing ones.


Save and Export Structures

  • Save a structure by right-clicking on it and choosing File.

The two most important options are Save as and Export configuration. Many export formats are available, apart from the QuantumATK native .nc format: