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 which can be run using Docker. This makes it easier for researchers to manage data transfers without having to install and configure the software themselves.

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 which can be run using Apptainer and Singularity. 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 using Docker. 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.

The DL_MONTE Container Image enables users to run the Monte Carlo molecular simulation program DL_MONTE on their own computing infrastructure using Singularity and Apptainer. 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.

This container image enables users to run the computational chemistry program Metadise on their own computing infrastructure using Docker. Metadise stands for 'Minimum Energy Technique Applied to Dislocation, Interface and Surface Energies'. The program has multiple uses. For instance it can be used to model dislocations, surfaces and grain boundaries at the atomic scale using force fields; and it can be used to create input files for other computational chemistry programs. This container image enables users to use Metadise directly with Metadise input files, removing the need to manually compile Metadise from its source code.

This container image enables users to run the computational chemistry program Metadise on their own computing infrastructure using Singularity or Apptainer. Metadise stands for 'Minimum Energy Technique Applied to Dislocation, Interface and Surface Energies'. The program has multiple uses. For instance it can be used to model dislocations, surfaces and grain boundaries at the atomic scale using force fields; and it can be used to create input files for other computational chemistry programs. This container image enables users to use Metadise directly with Metadise input files, removing the need to manually compile Metadise from its source code.