On December 9th and 10th, CHESS hosted the first in a series of workshops for launching a Science Gateway on the Galaxy software platform (https://usegalaxy.org/) at CHESS. The workshop was open to members of the structural materials science synchrotron community for whom the X-ray Imaging of Microstructures Gateway, XIMG (pronounced “X-image”), will be developed. This work is funded by the National Science Foundation.
A Science Gateway has been chosen to address a few of the most pressing challenges with processing data from synchrotron facilities. First, it is increasingly necessary for data to be processed on-site at CHESS as: (i) data is too large to leave the facility, (ii) the software requires a high-performance computing infrastructure, and/or (iii) data needs to be reduced “on the fly” at the beamline. Secondly, there are major challenges with preserving workflows, maintaining the metadata and pedigree of reduced datasets, and scientists sharing their data reduction pipelines. Finally, one the largest barriers to entry for data reduction is the requisite knowledge of Linux OS, CHESS computer farm and file system infrastructure, python, conda, and more. The Science Gateway should remove these barriers so that users can focus on what the software is doing, rather than how it is doing it, in addition to how scientists share their data and data reduction pathways with one another.
XIMG specifically is focused on
• developing and hardening new technologies for data ingestion, data reduction, analysis, and reconstruction
• allowing easy access to plasticity modeling codes, on making public multiple scale data being produced
• building a flexible cyberinfrastructure in the form of a Science Gateway around both data and codes
The Gateway will provide a central location where well-understood techniques can be accessed and used routinely, and a forum for rapid distribution of new tools based on newly formulated theories. The public gateway will allow the broad materials science community to develop a wide range of workflows tying data, state of the art theory, and computation.
The workshop featured a demonstration of the framework built around one of the common toolkits, HEXRD (Highly Extensible X-ray Diffraction Toolkit). Breakout sessions and open discussions led to the identification of roadblocks and challenges for users and tool builders in the community regarding running, disseminating, and maintaining software.
Members of the community have already volunteered their workflows and we are looking forward to the next workshop in the series where will deploy a base workflow ready for distribution.