Using Templates in QuantumATK¶
- Open the Builder and select a configuration. For the rest of the guide we assume a bulk configuration was chosen. Then use the botton to send the configuration to the 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.
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
The templates available depend on the configuration type. Thus a template created for a Bulk configuration cannot be used for a Molecule configuration.
The template manager includes a preview and a description for the selected template, along with features to manage the templates.
The template manager will appear, with the current script as a new template.
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.