Installing the backend#

This section of the documentation covers how to install the Digichem backend.

Important

The backend is normally installed automatically by the GUI. You do not need to follow these instructions if you have already followed the getting started guide.

These instructions are intended only for advanced users and system administrators who are looking to install the Digichem backend manually.

Note

This installation only covers the main Digichem program. If you are looking to (also) install the open-source Digichem-core library, please see the separate documentation here.

Dependencies#

Digichem is distributed as a fully self-contained binary, which means it has no required dependencies to run. However, Digichem uses an external rendering engine to generate orbital plots and other 3D renders. If you would like to generate these types of images, you should make sure Visual Molecular Dynamics (VMD) is installed on your cluster before you begin to install Digichem.

Note

Many computational clusters already have VMD installed, make sure to check your cluster’s documentation first before you try and install it yourself!

Quick installation instructions#

Installing Digichem is easy:

  1. Download the latest version of Digichem from the automated build server

  2. Upload the archive to your computational cluster

  3. Unzip the archive with tar -xzf digichem.*.tar.gz

  4. Run the install script with digichem/_internal/install.sh

  5. If you’ve not used Digichem on this server before, run the setup program with digichem setup

And that’s it! Next, you’ll want to let Digichem know which submission queues and calculation engines are available, and then you can begin submitting calculations.

Detailed installation instructions#

For a more detailed walkthrough of the installation process, including options to install for multiple users, please see the below guide:

Help!#

Something went wrong? Let us know at Build-boy and we’ll do our best to assist you.