Related papers: Essential Scattering Applications for Everyone. Ov…
The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and…
More than ninety percent of published Jupyter notebooks do not state dependencies on external packages. This makes them non-executable and thus hinders reproducibility of scientific results. We present SnifferDog, an approach that 1)…
Exoplanet science often involves using the system parameters of real exoplanets for tasks such as simulations, fitting routines, and target selection for proposals. Several exoplanet catalogues are already well established but often lack a…
We present the Variable Star PhasE Curve (VSPEC) Collection, a set of Python packages for simulating combined-light spectroscopic observations of 3-dimensional exoplanet atmospheres in the presence of stellar variability and inhomogeneity.…
During the ESCAPE project, a pilot analysis facility was developed with a bottom-up approach, in collaboration with all the project partners. As a result, the CERN Virtual Research Environment (VRE) initiative proposes a workspace that…
Contemporary exoplanet and brown dwarf atmospheric research relies heavily on retrieval frameworks to recover thermal and chemical properties and perform model comparison in an observational data-driven approach. However, the computational…
We present the pulsar_spectra software repository, an open-source pulsar flux density catalogue and automated spectral fitting software that finds the best spectral model and produces publication-quality plots. The Python-based software…
The Cloud-Edge continuum enhances application performance by bringing computation closer to data sources. However, it presents considerable challenges in managing resources and determining service placement, as these tasks require…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Numerical stability is a crucial requirement of reliable scientific computing. However, despite the pervasiveness of Python in data science, analyzing large Python programs remains challenging due to the lack of scalable numerical analysis…
Neutron correlation spectroscopy can exceed direct spectroscopy in the incoming beam intensity by up to two orders of magnitude at the same energy resolution. However, the propagation of the counting noise in the correlation algorithm of…
iSpec is an integrated spectroscopic software framework suitable for the creation of spectral libraries such as the Benchmark Stars library and the determination of atmospheric parameters (i.e. effective temperature, surface gravity,…
Resonant inelastic x-ray scattering (RIXS) has become a very powerful experimental technique to probe a broad range of intrinsic elementary excitations, for example, from low energy phonons and (bi-)magnons to high energy $d$-$d$,…
We perform a scaling and performance portability study of the particle-in-cell scheme for plasma physics applications through a set of mini-apps we name "Alpine", which can make use of exascale computing capabilities. The mini-apps are…
PDFgetX3 is a new software application for converting X-ray powder diffraction data to atomic pair distribution function (PDF). PDFgetX3 has been designed for ease of use, speed and automated operation. The software can readily process…
PypeIt is a Python package for semi-automated reduction of astronomical, spectroscopic data. Its algorithms build on decades-long development of previous data reduction pipelines by the developers (Bernstein, Burles, & Prochaska, 2015;…
anesthetic is a Python package for processing nested sampling runs, and will be useful for any scientist or statistician who uses nested sampling software. anesthetic unifies many existing tools and techniques in an extensible framework…
We present Risk Integrated's Enterprise Spreadsheet Platform (ESP), a technical approach to the near-elimination of spreadsheet risk in the enterprise computing environment, whilst maintaining the full flexibility of spreadsheets for…
The online data reduction service reductus transforms measurements in experimental science from laboratory coordinates into physically meaningful quantities with accurate estimation of uncertainties based on instrumental settings and…