Installation

Table of Contents

Introduction

This chapter describes how to install Virtual NanoLab (VNL) and Atomistix ToolKit 2014.0 (ATK) on Windows, Linux and Mac OS.

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

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

[Note] Note

It is recommended to uninstall previous versions of VNL 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.

Installing Virtual NanoLab on Windows and Linux

Virtual NanoLab is distributed as a binary installer on both Windows and Linux. This package also includes Atomistix ToolKit (ATK), the calculation engine.

  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 ./VNL-ATK-2014.0-linux64.bin, or similar for 32-bit, in the directory where you saved the file. You may need to add the execute permission to the downloaded file by typing chmod +x ./VNL-ATK-2014.0-linux64.bin ).

  3. Follow the step-by-step instructions to approve the license agreement, choose the installation directory, and start the installation.

  4. From the final page of the installer, you can open the Installation Guide with a bit more information about the license system.

    [Note] Note

    On Windows, you should allow VNL to access the network, when prompted.

Launching the program

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

  • A shortcut is added to the Desktop which you can just double-click to start Virtual NanoLab.

  • On Windows, shortcuts are also placed in the Start Menu under QuantumWise > Virtual NanoLab 2014.0.

  • The binary directory for the ATK command-line interpreter (atkpython) and Virtual NanoLab (vnl) are added to the system PATH, so that you can issue these 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 need to log out and back in again for the desktop icon to work, if you make changes to the license configuration. Also, before you can start ATK from the command line, after the installation, you need to open a new terminal window.

[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.

Note that the first time you run atkpython in interactive mode, it will display some configuration information.

Installing Virtual NanoLab on Mac OS X

Virtual NanoLab is distributed as a disk image (DMG file). This package also includes Atomistix ToolKit (ATK), the calculation engine.

  1. Download the disk image for Mac OS X.

  2. Double-click the downloaded file to open it.

  3. When the image opens, drop the two applications, Virtual NanoLab and the License Configuration Tool, on the indicated install icon.

  4. To launch VNL when the installer has finished, open Applications and click on the Virtual NanoLab icon.

[Tip] Tip

You can execute a Python script with ATK from the command line on Mac OS X just like on Windows and Linux, but you have to add the ATK binary directory to the PATH yourself, by adding the following to the file .bashrc in your home directory (the file may not exist, in which case you have to create it):

export PATH="$PATH:/Applications/Virtual NanoLab 2014.0.app/Contents/MacOS/"

Uninstalling ATK

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

On Windows, VNL can be uninstalled via the Control Panel or by launching the uninstaller from the Start Menu, under QuantumWise > Virtual NanoLab 2014.0.

On Mac OS X, drag the application to the trash can to uninstall it.

Troubleshooting installation problems

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