Before you install

Things to know

Digichem is designed to replace your normal computational workflow, by managing, submitting and analysing your computational jobs for you. In order to do this, it must be installed on your computational cluster itself (because this is where the calculations take place), rather than your personal computer.

You can chose to either install Digichem for a single user (ie, just you), or for multiple users. The installation process is identical in either case, the only difference is where you install Digichem. For a single user, this would normally be your home directory on the server. For multiple users, you’ll need to install to a directory where each user has read access. Neither installation type requires super-user permissions (sudo) to install or run, but you will likely need administrator privileges to setup a shared folder for the multi-user installation.

Digichem is designed to run on Linux (because this is the predominant operating system used by computational clusters around the world) and there is no support for other operating systems. However, you can access Digichem from your personal computer using whatever operating system you like; only the operating system of the cluster itself is important!

Installing locally

If your personal computer is also running linux, then you can install Digichem there too if you want. Without access to any computational engines, Digichem will not be able run any new calculations, and even some post-processing options will be unavailable (for example, you’ll need access to Gaussian’s cubegen to generate any new cube files). However, a local installation of Digichem can still be useful for performing analysis and collation of results without connecting to the computational cluster.

Installing Digichem locally follows the same process as installing to a computational cluster.

For analysing results on your personal computer, also consider the Digichem-core library.