Projects

Scientific computing sits at the boundary between research and facility operation. We both identify challenges in facility operation and develop solutions to solve them, and engage with the research community to bring new developments into the world of routine facility operation. In Helmholtz speak that means we have one foot in LK-I research and one foot in LK-II operations. We are active in attracting third party funding for projects and initiatives that align with this mission.

The following is a brief summary of where we are involved:

Within Helmholtz and DESY

The central role of data in modern research means that FS-SC is active across several programmatic elements of DESY:

PETRA IV

The planned PETRA-IV synchrotron at DESY will be one of the brightest X-ray sources globally, enabling higher resolution experiments than currently possible. This will be complemented by new detector technologies operating at significantly higher frame rates, necessitating the development of novel approaches to data collection and analysis to efficiently manage the substantial data volumes generated. FS-SC coordinates the various digital topics in an ‘end-to-end system model’ and leads the scientific computing work package which is responsible for data processing, management and computing infrastructure for project. Efficient data strategies to efficiently handle kHz frame rates of imaging data are a key focus.

 

MT-DMA

FS-SC is aligned with and active in the Helmholtz Matter program Matter and Technologies topic Data Management and Analysis (MT-DMA). Data Management and Analysis (MT-DMA) is a topic within the Helmholtz research program Matter and Technologies (MT) alongside detector development (MT-DTS) and accelerator research (MT-ARD). Matter and Technologies is itself an LK-I research program within the wider topic Matter that encompasses all research at DESY. MT-DMA and was established within the Helmholtz MATTER program with the PoF-IV period starting 2021. Apologies for the Helmholtz acronym salad.

MT-DMA is about data, specifically combining new capabilities for the research infrastructures in Helmholtz with technological advances in computing to allow for scientific progress. This perfectly aligns with our mission of developing computational solutions to benefit science output of the DESY photon science facilities.

LK-II research facilities FLASH and PETRA-III

PETRA III is a high-brilliance synchrotron radiation source for advanced X-ray science, and FLASH is DESY’s soft X-ray free-electron laser facility. FS-SC collaborates with beamline scientists and researchers to develop data solutions that optimise the output (volume, speed or accuracy) of facility measurements for the user community. This often involves exploiting the capabilities of our on-site HPC infrastructure Maxwell. An incomplete list of where we have made a difference can be found further down this page

External Projects

FS-SC is and has been active in many projects external to DESY, including:
 
DAPHNE4NFDI (2021-2025)

The DAPHNE4NFDI project is a consortium funded by the German Research Foundation (DFG) as part of the National Research Data Infrastructure (NFDI) initiative. Its primary goal is to enhance research data management at large-scale facilities by developing and implementing FAIR (Findable, Accessible, Interoperable, and Reusable) workflows, including the introduction of federated data solutions. The project spans 11 Universities and 6 large-scale German research infrastructures and is supported by the Joint Science Conference of the German Federal and State Governments, which has allocated significant funding. FS-SC led the DAPHNE4NFDI project from 2021-2025.

CDCS (2020-2024)

The Center for Data and Computing in Natural Sciences (CDCS) was a collaborative initiative involving key partners such as Universität Hamburg, Hamburg University of Technology, and DESY. Its primary focus is on advancing research data management and computational solutions in the natural sciences, supporting large-scale data-driven research and fostering interdisciplinary collaboration. The project aims to develop innovative tools and infrastructure to address the growing demands of data-intensive scientific workflows. FS-SC had two CDCS-funded postdocs who worked closely with scientists in a consulting role to solve computational problems using the latest computational technologies. The project ran from 2020 to 2024.

ExPaNDS / PaNOSC (2019-2024)

The ExPaNDS and PaNOSC projects were European initiatives that aim to establish an open science cloud for photon and neutron research, enabling FAIR (Findable, Accessible, Interoperable, and Reusable) data services and infrastructure for raw and processed scientific data. FS-SC led the data analysis infrastructure work package, which focused on containerising software for establishing portable workflows in a cloud like environment.

DataX (2021-2024)

The Data-X project was an Helmholtz Impulse and Networking Funds project focused on advancing data-driven research and innovation across the Helmholtz Association by developing and implementing cutting-edge solutions for data management, analysis, and AI/ML applications. Photon science hosted three postdocs from Data-X, which ran from 2021 to 2024.
 

LEAPS WG3

LEAPS Working Group 3 is a collaborative initiative within the League of European Accelerator-based Photon Sources (LEAPS) that brings together experts in FAIR (Findable, Accessible, Interoperable, and Reusable) data management and open science. Its primary objective is to facilitate the exchange of best practices and recent advancements in photon science, particularly at synchrotrons and free-electron lasers, to promote innovation and enhance research data workflows.

DASHH

The DASHH program at DESY is an interdisciplinary graduate school that offers PhD topics at the intersection of natural sciences, applied mathematics, and computer science, fostering collaboration among nine partner institutions. We are happy to embed computational PhD students within our group.

Support-like roles within FS

We develop and/or support specific solutions for instruments and research within photon science including the following:

Petra III

  • HiDRA and ASAP:O development and maintenance
  • P02.1: Powder diffraction processing pipeline
  • P02.2: Real time processing, aligning and stitching together Lambda detector panels
  • P03: Faster GISAXS processing
  • P06: PyMCA performance profiling
  • P08: 3D Bragg peak mapping
  • P09: Serial crystallography for drug screening
  • P10: Automated and faster XPCS data processing
  • P11: SFX, streaming processing, ISPyB
  • P65: RockIT demonstrator
  • P62: Tensor tomography optimisation
  • P21.1: ASAP:O integration
  • P25: Bliss/PETRA IV prototype; fast XRF processing

REGAE

REGAE: Ultrafast electron diffraction processing (Jungfrau detector)

FS research groups

  • FS-CFEL-1: Serial Crystallography: AMARCORD, CrystFEL, OM
  • FS-TUX: Theory calculation optimisation (CDCS)

Outside DESY

Many of our solutions are world-leading and making an impact outside of DESY, including:

  • CrystFEL is used worldwide, including maintained installations at:
    • DESY and European XFEL (Maxwell HPC system)
    • Dectris Cloud
    • Diamond Light Source
    • ESRF (European Synchrotron Radiation Facility)
    • MAX IV
    • Paul Scherrer Institut (SwissFEL, SLS)
    • Pohang Accelerator Laboratory (PAL-XFEL, PLS-II)
    • SACLA HPC system
    • SBGrid Consortium laboratories
    • SLAC/LCLS (SLAC Shared Science Data Facility)
    • (see https://www.desy.de/~twhite/crystfel/facilities.html)
  • OM/OnDA
    • DESY and European XFEL (Maxwell HPC system)
    • SLAC/LCLS (SLAC Shared Science Data Facility)
  • Cheetah
    • SLAC/LCLS (SLAC Shared Science Data Facility)