SLAC is developing the Lightsource Unified Modeling Environment (LUME) for efficient modeling of X-ray free electron laser (XFEL) performance. This project takes a holistic approach starting with the simulation of the electron beams, to the production of the photon pulses, to their transport through the optical components of the beamline, to their interaction with the samples and the simulation of the detectors, and finally followed by the analysis of simulated data. LUME leverages existing, well-established simulation codes, and provides standard interfaces to these codes via open-source Python packages. Data are exchanged in standard formats based on openPMD and its extensions. The platform is built with an open, well-documented architecture so that science groups around the world can contribute specific experimental designs and software modules, advancing both their scientific interests and a broader knowledge of the opportunities provided by the exceptional capabilities of X-ray FELs.

Lightsource Unified Modeling Environment (LUME), a Start-to-End Simulation Ecosystem

We present a number of example studies of telescope optics using the latest version of the AstroX add on toolbox for McXtrace. Among which are first, a benchmark study of effective area and vignetting for the Chandra X-ray Observatory which we find to match well with literature. Second, a convenient way of building a telescope model (in this case NuSTAR) with many similar optical elements scripted using python module. This lends itself well to be included in online notebooks and/or for teaching. Third, we show a new AstroX module for lobster eye optics, and fourth, a study of the proposed solar axion telescope BabyIAXO.

/pdf/example-telescope-simulations-with-the-astrox-telescope-3qjamo8oic.pdf

Example telescope simulations with the AstroX telescope toolbox for McXtrace

The idea of start-to-end simulation for experiments at advanced light sources, such as x-ray free-electron laser facilities and synchrotron facilities, has been proposed for several years. Such a simulation workflow aims to enable the tracking of x-ray radiation from its source, through the beam transportation to the photon-matter interaction region, and finally, to a photon detector. Several extant software programs simulating different aspects of an experiment have been assembled into the SIMEX platform, which has enabled several insightful works on single-particle imaging. However, the platform’s complicated and sometimes conflicting dependencies have hindered its adoption in other fields, and the scientifically intrinsic complication of each part of the workflow made it challenging for users to optimize all necessary parameters. To address these challenges, we have developed SimEx-Lite, a new core python interface in the SIMEX platform that utilizes optimized templates, personalized back engine installation, new data and parameter classes based on libpyvinyl. This paper introduces the architecture of SimEx-Lite and illustrates its applicability and usefulness in scientific research through selected examples at XFEL facilities.

SimEx-Lite: easy access to start-to-end simulation for experiments at advanced light sources

X-ray critical dimension (XCD) metrology is a highly promising technique for achieving sub-nanometer precision in critical dimension measurements at advanced nodes of integrated circuit manufacturing. Compared to XCD experiments utilizing synchrotron radiation sources, those employing compact X-ray sources encounter challenges like extended testing time and increased uncertainty. To evaluate the influence of experimental conditions on measurement results, we developed an ab initio virtual X-ray critical dimension metrology via a Monte Carlo simulation (MC-VXCD). Through calibrating the system parameters of the MC-VXCD to a home-built compact XCD instrument, we achieved excellent consistency between virtual and actual measurement results. The virtual instrument effectively estimated measurement errors stemming from the reduced exposure time, which significantly influences the measurement accuracy and throughput. Furthermore, through the MC-VXCD, we establish the connection between the application scenarios of the XCD metrology and the geometry of XCD instruments, offering a versatile platform for the system design, experimental configuration optimization, data analysis, etc., in XCD metrology.

Virtual X-ray critical dimension metrology via Monte Carlo simulation

Batch scheduling systems are usually designed to maximise fair resource utilisation and efficiency, but are less well designed for demanding interactive processing, which requires fast access to resources while low upstart latency is only of secondary significance for high throughput of high performance computing scheduling systems. The computing clusters at DESY are intended as batch systems for end users to run massive analysis and simulation jobs enabling fast turnaround systems, in particular when processing is expected to feed back to operation of instruments in near real-time. The continuously increasing popularity of Jupyter Notebooks for interactive and online processing made an integration of this technology into the DESY batch systems indispensable. We present here our approach to utilise the HTCondor and SLURM backends to integrate Jupyter Notebook servers and the techniques involved to provide fast access. The chosen approach offers a smooth user experience allowing users to customize resource allocation tailored to their computational requirements. In addition, we outline the differences between the HPC and the HTC implementations and give an overview of the experience of running Jupyter Notebook services.

/pdf/interactive-analysis-notebooks-on-desy-batch-resources-2np3ztby99.pdf

Interactive analysis notebooks on DESY batch resources

Experiments conducted in large scientific research infrastructures, such as synchrotrons, free electron lasers and neutron sources become increasingly complex. Such experiments, often investigating complex physical systems, are usually performed under strict time limitations and may depend critically on experimental parameters. To prepare and analyze these complex experiments, a virtual laboratory which provides start-to-end simulation tools can help experimenters predict experimental results under real or close to real instrument conditions. As a part of the PaNOSC (Photon and Neutron Open Science Cloud) project, the VIrtual Neutron and x-raY Laboratory (VINYL) is designed to be a cloud service framework to implement start-to-end simulations for those scientific facilities. In this paper, we present an introduction of the virtual laboratory framework and discuss its applications to the design and optimization of experiment setups as well as the estimation of experimental artifacts in an X-ray experiment.

/pdf/vinyl-the-virtual-neutron-and-x-ray-laboratory-and-its-2a5pn8kvth.pdf

VINYL: The VIrtual Neutron and x-raY Laboratory and its applications

Photon and Neutron sources are producing more and more petabytes of scientific data each year. At the same time scientific publishing is evolving to make scientific data part of publications. The Photon and Neutron Open Science Cloud (PaNOSC project is an EU financed project to provide scientific data management for enabling Open Science. Data will be managed according to the FAIR principles. This means data will be curated and made available under an Open Data policy, findable, interoperable and reusable. This paper will describe how the European photon and neutron sources on the ESFRI roadmap envision PaNOSC as part of the European Open Science Cloud. The paper will present the objectives of the project on the issues of data policy, metadata, data curation, long term archiving and data sharing in the context of the latest developments in these areas.

Enabling Open Science for Photon and Neutron Sources

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VINYL: The VIrtual Neutron and x-raY Laboratory and its applications

Enabling Open Science for Photon and Neutron Sources