This is the first official Calvera release.
Introduction
Calvera provides the basis for creating modular scientific workflows for the analysis and interpretation of neutron scattering data obtained during experiments. It encourages experimentation and exploration while providing the ability to create reproducible end-to-end workflows, interactive tools, visualizations, ...
Calvera is based on the open-source platform Galaxy, and the main work done in this release was to adopt Galaxy to run on heterogeneous ORNL infrastructure and to create an initial set of neutron scattering data analysis tools.
Neutron Tools
over 30 pilot tools have been created for various use cases:
- Advanced Neutron Data Analysis for Quantum Materials
- Atomistic Modelling and Machine Learning
- Automated Structural Refinement
- Inelastic Neutron Scattering
- Instrument Data Reduction - USANS, GPSANS, TOPAZ
- Interactive Jupyter Notebook
- Monte Carlo Ray Tracing
Most of the tools are in beta version. They work, but interfaces, and names might be changed in the future
Computational Resources
User jobs can be sent to CADES cloud VMs (with and without GPU) and Summit. This happens transparently for the user via the Calvera web interface or using API, so a user never has to log in to a specific resource.
Data Management
Data is also managed by Calvera transparently for the users. The following functionality is implemented:
- SNS/HFIR data ingest (no copy involved)
- uploading data from the user local storage
- efficiently manage data between various storage enclaves (cloud storage, GPFS on Summit, SNS analysis cluster)
- export results to SNS/HFIR storage.
Security
Users log in to Calvera with their UCAMS account using ORNL's single sign-in page. No further authentication is required. User jobs always run "as user" using containers (Docker in CADES and Singularity on Summit) therefore, naturally getting access to their data.
Documentation and Training Material
- Documentation is available at https://calvera.ornl.gov/docs
- Tutorials are available at https://calvera.ornl.gov/training
Please see the full release notes for more details.