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Tool store

Installing scientific software so that it can be used on your computer system can be difficult. A particular piece of software may have complex dependencies, or the procedure required to install the software may be time-consuming. It has become popular to distribute software in the form of container images in order to sidestep these issues. Once a piece of software has been containerised, it can be utilised immediately on a wide range of computer systems. The only prerequisite for running containerised software is an engine for running the container images, e.g. Docker. The PSDI Tool Store is a registry of container images developed by PSDI. The images listed here can be used to perform various tasks pertinent to research in the physical sciences.

DL_MONTE Container Image

Tom Underwood

This is a container image corresponding to the Monte Carlo molecular simulation program DL_MONTE. DL_MONTE supports many Monte Carlo methods, including grand-canonical Monte Carlo and advanced free energy methods such as Wang-Landau. Moreover it supports a many types of interatomic interactions and hence can be used to model a wide range of materials and fluids. This image can be used to execute DL_MONTE simulations using DL_MONTE input files on their computer. This might be more appealing to a user than using a DL_MONTE binary, something which the user must typically compile from the source code themselves.

Source code repository

Further information

DSync (Data Transfer and Synchronisation) Container

Amali Pawula Hewage & Tom Underwood

Transferring data betweeen different locations is important for researchers because it enables them to share data with their colleagues, and back up their data. To do this efficiently, researchers may need to use specialist software which is difficult for them to set up on the computer systems they use for their research. Our tool packages various pieces of software for transferring data to /from S3 storage - a type of storage commonly employed in cloud computing - into a single container image. This enables researchers to transfer data to/from S3 storage more easily, without the hassle of installing the various pieces of software themselves on their computer systems.

Source code repository

Further information

PSDI Data Conversion Container Image

Raymond Whorley , Samantha Pearman-Kanza , Jeremy G. Frey , Don Cruickshank , Bryan Gillis & Samuel Hyder

PSDI Data Conversion Web Application service to perform file format conversions made available as a Docker container which can be made run on your own computing infrastructure within Docker. This will have the same functionality as the PSDI Web Application (exploring data formats for conversion, providing details of available conversions, and where possible performing these conversions) but run as your own standalone web application, meaning that no data is passed to PSDI, and PSDI doesn't log any of your activity. If you wish to provide feedback about missing formats or conversions, this will still need to be done via the main PSDI site.

Source code repository

Further information

Size = 482152581 B

DL_MONTE container image

Tom L. Underwood

A container image for the Monte Carlo molecular simulation program DL_MONTE. This image can be used to execute DL_MONTE simulations using DL_MONTE input files on their computer. This might be more appealing to a user than using a DL_MONTE binary, something which the user must typically compile from the source code themselves.

License Source code repository

Install command: docker pull ghcr.io/psdi-uk/dlmonte-container/dlmonte:v0.0.1

Further information

Size = B

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