Using Templates in QuantumATK

In this tutorial you will learn how to use pre-made workflow templates in the QuantumATK script_generator_icon Script Generator.

  • Open the builder_icon Builder and select a configuration. For the rest of the guide we assume a bulk configuration bulk_icon was chosen. Then use the sendto_icon botton to send the configuration to the script_generator_icon Script Generator.
  • The Script Generator window appears:

Quick access to Templates

Above the script a dropdown menu provides quick access to a number of premade workflow templates.

../../../_images/custom1.png

Selecting a template in the dropdown menu will add several blocks to the script, each of which will be filled out with optimal values for the given workflow.

Selecting the MolecularDynamics-DFT-Constant Pressure DFT Melt Quench template will add

  • A calculator_icon LCAOCalculator block

  • A snippet_icon Code Snippet block, which initializes melt by random Gaussian displacement

  • A optimization_icon MolecularDynamics block

  • A optimization_icon MolecularDynamics block

  • A optimization_icon MolecularDynamics block

  • A calculator_icon LCAOCalculator block, with calculator settings for approximate calculation

  • A optimization_icon OptimizeGeometry block, using the approximate Calculator

  • A calculator_icon LCAOCalculator block, with calculator settings for high quality calculation

  • A optimization_icon OptimizeGeometry block, using the high quality Calculator

    ../../../_images/meltquench.png

Attention

The templates available depend on the configuration type. Thus a template created for a Bulk configuration cannot be used for a Molecule configuration.

Manage Templates

It is possible to copy, delete, rename or rearrange the templates. Simply press the jm_preferences_enabled_icon button next to the template dropdown menu. The script template manager will appear.

../../../_images/manager.png

The template manager includes a preview and a description for the selected template, along with features to manage the templates.

Creating Templates


It is possible to add your own templates to the templates shipped with QuantumATK. Simply create the desired script and press the save_file_icon button next to the jm_preferences_enabled_icon button.

The template manager will appear, with the current script as a new template.

Import/Export Templates

Once you have created your own template you may export it to a colleague using the export button at the bottom left hand corner. Simply save the file and send the file to your colleague, whom then just needs to open the template manager and import the file.