Girder

Girder manages and integrates computational and experimental chemical science data to support storage, programmatic access, and analysis of large heterogeneous datasets.

Key Features:

• Interactive Visualization and Analytics Environment: Provides a web-based environment supporting dynamic visualization and analytics of chemical data.
• Integration with High-Performance Computing Resources: Connects to high-performance computing resources to support computationally intensive analyses.
• Command-line Automation: Includes command-line tools to automate interactions with the platform and computational workflows.
• Open Development and Automated Deployment: Open-source development with source code hosted on GitHub and automated deployment via Ansible using Ubuntu-based machine images to cloud machines.
• Customizable Federated Instances: Supports federated instances configurable for specific research sites or projects.
• Data Storage and Processing: Stores data as JSON (building on prior XML approaches), supports computational chemistry calculations, and enables transmission to JavaScript-based web clients.

Scientific Applications:

• Computational chemistry data management: Organizes computational chemistry datasets and associated metadata for analysis and integration with experimental results.
• Integration of computational and experimental data: Facilitates combining experimental datasets with computational outputs for joint analysis.
• Scalable computational workflows: Enables deployment of computationally intensive workflows on HPC resources and federated infrastructure.

Methodology:

Data and metadata are stored in JSON (building on prior XML); the platform provides command-line automation, integrates with high-performance computing resources, transmits data to JavaScript web clients, and supports automated deployment using Ansible with Ubuntu-based machine images to cloud machines.