Installation for HPC Cluster

CHEMSMART can run on any High Performance Computing (HPC) cluster, using the same commands as on a local machine. If you only need to use CHEMSMART on an HPC cluster, you can install it directly there.

Prerequisites

Before starting:

• Consult your HPC cluster administrator about pre-installed software and your installation permissions.

• Confirm the supported queue system (SLURM, Torque, PBS, etc.).

• Ensure that a suitable C/C++ compiler is available (e.g. via environment modules such as gcc), as some dependencies require compilation.

Installation

Since most HPC clusters run Linux, follow the instructions in Installation for Linux and macOS to install CHEMSMART on your cluster.