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
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
External Projects
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)
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
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:
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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)
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OM/OnDA
- DESY and European XFEL (Maxwell HPC system)
- SLAC/LCLS (SLAC Shared Science Data Facility)
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Cheetah
- SLAC/LCLS (SLAC Shared Science Data Facility)