Import/Export files in QuantumATK¶
In this tutorial you will learn how to import and/or export files in the QuantumATK
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:
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 to add a known structure to the Stash:
The available structures are grouped into three different categories: Crystals, Molecules, Fullerenes.
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 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 to find a list of helpful plugins.
The list of plugins is extendable:
- Use 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