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Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…
The transport and manipulation of particles and cells in microfluidic devices has become a core methodology in domains ranging from molecular biology to manufacturing and drug design. The rational design and operation of such devices can…
pSecDec is a computer tool to evaluate Feynman integrals and their weighted sums (amplitudes) using the method of sector decomposition and numerical integration. The new release of pySecDec version 1.6 comes with a significant performance…
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…
We describe the basic instrument detrending software for the NIRWALS spectrograph on the SALT telescope. Its basic purpose is to process multiple non-destructive reads of increasing exposure time into a final image reflecting the observed…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
We present here the tool "Virtual Spectro", a post-processor for spectroscopics analysis of hydrodynamic codes. We describe purpose and method of this tool, and the first application to analysis of high energy laser driven radiative shocks.
High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate…
In the field of computational fluid dynamics, direct numerical simulations generate highly detailed data for the analysis of turbulent flows by resolving all relevant physical scales. Yet their large size, complexity, and heterogeneity make…
Recent advances in computational methods for designing biological sequences have sparked the development of metrics to evaluate these methods performance in terms of the fidelity of the designed sequences to a target distribution and their…
We introduce pymovements: a Python package for analyzing eye-tracking data that follows best practices in software development, including rigorous testing and adherence to coding standards. The package provides functionality for key…
The iotools package provides a set of tools for Input/Output (I/O) intensive datasets processing in R (R Core Team, 2014). Efficent parsing methods are included which minimize copying and avoid the use of intermediate string representations…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Our goal is to study the feasibility of porting termination analysis techniques developed for one programming paradigm to another paradigm. In this paper, we show how to adapt termination analysis techniques based on polynomial…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
This work introduces a new software package `Sesame' for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain…
PySR is an open-source library for practical symbolic regression, a type of machine learning which aims to discover human-interpretable symbolic models. PySR was developed to democratize and popularize symbolic regression for the sciences,…
In-situ small- and wide-angle scattering experiments at synchrotrons often result in massive amounts of data within seconds only. Especially during such beamtimes, processing of the acquired data online, so without mentionable delay, is key…