A new tutorial about how to use ATK/VNL as a GUI for VASP has been published.

Did you know that you can use the graphical user interface to Atomistix ToolKit (ATK), that is Virtual NanoLab (VNL), as an interface for other atomic-scale simulation codes as well? And by "other" we actually mean "any" (almost)!

A new tool in ATK 11.8 called the Custom Scripter allows VNL to act as a graphical user interface (GUI) for other software packages as well, not just ATK. This means that you can take advantage of all the nice features in VNL to set up advanced atomic-scale structures that you want to simulate, then use a widget to define the parameters of the calculation, and finally generate all the input files for the calculation. That is, precisely as you do in the Script Generator when setting up an ATK calculation - only via the Custom Scripter you can produce input for any other code as well!

The codes you interface in this way can be free academic packages, or your own in-house code, or even a commercial code - as long as they take some kind of text inputs file to define the calculation. The only thing that's needed is a plugin for VNL which defines the format of the required input files, and which parameters to ask the user to specify in the widget (which can contain any number of advanced UI controls, like buttons, checkboxes, drop-down lists, etc). This is a do-once-use-many-times kind of task, and once it is made available, other people can take advantage of it as well, since the intention is that these plugins will be published on our server for anyone to download.

An important point is that these plugins can be developed by anyone - it doesn't have to be made by QuantumWise! We have constructed a general API for such plugins, which will be published soon (contact us for a preview if you want to get started writing a plugin already now!), and using this anyone can write a plugin to create an interface for another code, like Quantum Espresso or Abinit, although nobody has written a plugin for those codes - yet.

We have, however, as a demonstration of the concept, developed a scripter plugin for VASP. Using this, you can very easily set up total energy or optimization calculations, even NEB runs, in VASP using VNL. We show how to use this plugin in a new tutorial just published, and below are some screenshots showing the VASP Scripter Plugin in action!

The VASP Scripter plugin is obtained by downloading it from our server, using the AddOn Manager in VNL. The source code for the plugin is provided, and you can use this as a template for constructing other custom scripters (although, we recommend that you talk to us before attempting that, we can provide some useful "best practice" tips). You are also free to modify and improve the functionality in the VASP scripter yourself, if you so like.

Licensing

The VASP scripter and its source code is provided "as-is" for now, under no particular license - you are free to modify it as you please, or use it to create other plugins.

Note: The VASP plugin is a tool that can ease the generation of correctly formatted input files for VASP. Our tutorial is however not a user guide to VASP, nor does QuantumWise provide access to or support for the VASP code. It is assumed that the user has already obtained and installed VASP from its official source, and is familiar with the code.

To utilize VNL as an interface to other codes as an academic user, you are not required to have a full license for ATK-DFT/ATK-SE, you only need a GUI license for VNL. Pricing for this starts at just €500 per year and user (multiple user discounts apply).

Outlook

The plugin concept used to define the custom scripters is in fact a central component in the new design of ATK which we are rolling out in stages.

In the upcoming ATK 12.2 release we will introduce an entirely new Builder, which allows users to build very advanced atomic structures like interfaces, molecular junctions, complex graphene shapes, as easily almost as in a drawing program, using the mouse - and a multitude of features defined as plugins. You can write your own plugins and share them with the world - very much like apps for a an iPhone or Android smartphone, or an addon to Firefox/Thunderbird!

Later this year, ATK 12.8 will extend the plugin concept to also allow result files to be imported into VNL to visualize e.g. the electron density or band structure computed by other codes. The plan is also to allow the Job Manager in VNL to execute the scripts created by the Custom Scripter, even on a remote resource like a cluster. More information about this will be published as it becomes available.

Below is a screenshot of a working session in the 12.2 Builder, showing some plugins on the right (the left toolbar is also plugin-based) that were used to build the systems in the lower panel of the window. Even though the geometries shown are pretty advanced, each of them could be constructed with no more than 4-5 simple operations, in less than a few minutes!