Installation

Table of Contents

Introduction

This chapter describes how to install and start Atomistix ToolKit 12.8.

The next chapter contains information about how to manage license files and license servers.

It is recommended to uninstall previous versions of ATK before installing a new version. This is mainly to avoid confusion; two versions can be installed alongside each other without problems, but you will have to take care which version you run.

If you experience any problems during the installation, see the troubleshooting section for links to useful resources.

Installing Atomistix ToolKit

ATK is distributed as a binary installer on both Windows and Linux.

  1. Download the installer for your platform (Windows/Linux, 32- or 64-bit).

  2. Double-click the downloaded file, or run it from the command line (on Linux, run it as ./atk-12.8-linux64.bin, or similar for 32-bit, in the directory where you saved the file).

  3. Follow the step-by-step instructions to approve the license agreement and choose the installation directory (click "Next" to move to the next step each time).

  4. After the files are copied, the installer will offer to configure the license environment.

    As the dialog box says, you can skip that step (click "No") if

    • you already have a working license environment (i.e. you have an older working installation of ATK on this machine), or

    • you would like to use the 14 day built-in demo license.

    On the other hand, if

    • you have a standalone license file (trial or purchased), or

    • you would like to use an existing floating license server,

    you should click "Yes" and then choose the correct option in the license configuration tool.

    [Note] Note

    The license configuration tool can be run separately from the installer at any time to modify the license configuration.

  5. Once the installer finishes, test the installation. If the graphical user interface does not start up normally, please check the sections below, or refer to the troubleshooting section.

Launching the program

The installer simplifies the process of launching ATK in several ways:

  • A shortcut is added to the Desktop which you can just double-click to start the graphical user interface, Virtual NanoLab (VNL).

  • On Windows, shortcuts are also placed in the Start Menu under QuantumWise > Atomistix ToolKit 12.8.

  • The binary directories for both the command-line interpreter (atkpython) and Virtual NanoLab (vnl) are added to the system PATH, so that you can issue the commands from anywhere on your system.

To verify that the software has been properly installed, and the license is correctly configured, start VNL e.g. by double-clicking the Desktop icon.

[Note] Note

On Linux, you may need to log out and back in again before the desktop icon will work. Also, before you can start ATK from the command line, after the installation, you need to open a new terminal window, so that the changes to the environment are effectuated.

On Windows, you should allow ATK and VNL to access the network.

[Tip] Tip

You execute a Python script with ATK like this:

atkpython script.py > logfile.log

If, however, you start atkpython without any command line argument, you will enter interactive mode where you can issue commands directly on the command line (like, for instance, in Matlab). Press Ctrl+D to quit.

Uninstalling ATK

To uninstall ATK on Linux, run the binary uninstall in the installation directory.

On Windows, ATK can be uninstalled via the Control Panel or by launching the uninstaller from the Start Menu, under QuantumWise > Atomistix ToolKit 12.8 > Utilities.

If you have installed the separate license server package, follow the same procedure for it, unless you plan to install a new version of ATK - in that case just leave the license server running.

Troubleshooting installation problems

If you experience any problems during the installation, first search the User Forum and/or the FAQ to see if a solution is posted there. If not, please contact QuantumWise support.