Tools

Transferring data is crucial for researchers to share information with colleagues and back up their work. However, setting up specialized software for this can be challenging. The Data Transfer and Synchronisation (DSync) tool simplifies this process by bundling the necessary software for transferring data to and from S3 storage - commonly used in cloud computing - into a single container image. This makes it easier for researchers to manage data transfers without having to install and configure the software themselves.

The DL_MONTE Container Image enables users to run the Monte Carlo molecular simulation program DL_MONTE on their own computing infrastructure. The tool supports many Monte Carlo methods, including grand-canonical Monte Carlo and advanced free energy techniques such as Wang-Landau. The tool supports many types of interatomic interactions facilitating the modelling of a wide range of materials and fluids. The container enables users to run DL_MONTE simulations directly with input files, removing the need to manually compile a DL_MONTE binary from the source code.