How do I save the GUI inteface in the QATK Script Generator

[cfdee001]

Hi,

Anyone know how to save the GUI interface  in the QATK Script Generator so that I can easily change the parameters in the GUI mode for similar simulation with slightly different parameters?
Please see the attachment

[Petr Khomyakov]

You may use Templates in the GUI, as described in this guide, https://docs.quantumatk.com/guides/scripter/templates/templates.html.

[yeshizhuo]

You may use Templates in the GUI, as described in this guide, https://docs.quantumatk.com/guides/scripter/templates/templates.html.

Hello, Petr!

May I use a script langugae to substitute the window operation? I guess there was a python object to do this and I could use it to generate a new scripte file for ATK. This function can really reduce the work for high-throughput screening.

[filipr]

Yes, all tasks in QuantumATK are evaluated through special Python scripts. You may save the script from the Script Generator (File > Save) and open it in any editor (or the built in editor in QuantumATK). To learn how to use Python scripts instead of the GUI see: https://docs.quantumatk.com/manual/Python.html

For information on how to configure the calculation through Python see https://docs.quantumatk.com/manual/NLRefMan.html, but the easiest is probably to do some changes in the GUI and save them as a Python script and see what was changed.