Container Image Registry

Computing environments, including software applications and dependencies, can be packaged into containers to enhance portability, installation, and usability. This resource is a registry of PSDI-developed containers designed for researchers in the physical sciences.

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PSDI Container Image Registry

You can see the resources that are part of this resource theme below.

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Tools

Docker Container of CrystaLLM-pi (AI-driven Prediction of Crystal Structure)

Docker container for CrystaLLM-pi - a generative model for producing plausible structures for crystalline materials. It can be run in several ways: de novo to generate a plausible material with no constraints; to propose a crystal structure for a given chemical composition; or to produce a structure that is consistent with a supplied X ray diffraction (XRD) pattern. The Docker container provides a ready made environment for running CrystaLLM-pi locally. It bundles all required dependencies and configuration so users can run the model without setting up the software stack themselves, making it easier to test the tool, reproduce results, or integrate it into existing workflows.

DSync (Data Transfer and Synchronisation) Container (Docker format)

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.

DSync (Data Transfer and Synchronisation) Container (SIF format)

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.

DL_MONTE Container Image (Docker format)

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.

DL_MONTE Container Image (SIF format)

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.

Metadise Container (Docker format)

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.

Metadise Container (SIF format)

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.