Related papers: TAPsolver: A Python package for the simulation and…
pandapower is a Python based, BSD-licensed power system analysis tool aimed at automation of static and quasi-static analysis and optimization of balanced power systems. It provides power flow, optimal power flow, state estimation,…
Building a new generation of fission reactors in the United States presents many technical and regulatory challenges. One important challenge is the need to share and present results from new high-fidelity, high-performance simulations in…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
Accurate simulations of combustion phenomena require the use of detailed chemical kinetics in order to capture limit phenomena such as ignition and extinction as well as predict pollutant formation. However, the chemical kinetic models for…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
In recent times, quantum reservoir computing has emerged as a potential resource for time series prediction. Hence, there is a need for a flexible framework to test quantum circuits as nonlinear dynamical systems. We have developed a…
The cost of combustion simulations is often dominated by the evaluation of net production rates of chemical species and mixture thermodynamics (thermochemistry). Execution on computing accelerators (XPUs) like graphic processing units…
TEMPO (Time-dependent Evolution of Multiple Pulse Operations) offers accessible and efficient simulations of pulse sequences in Python, using the suite of master equation solvers available in the Quantum Toolbox in Python (QuTiP). It…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
Fast, incremental evolution of physics instrumentation raises the question of efficient software abstraction and transferability of algorithms across similar technologies. This contribution aims to provide an answer by introducing Track…
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…
We present TDS Simulator, a new software tool aimed at modelling thermal desorption spectroscopy (TDS) experiments. TDS is a widely used technique for quantifying key characteristics of hydrogen-material interactions, such as diffusivity…
This paper presents a MATLAB toolbox for implementing robust-to-early termination model predictive control, abbreviated as REAP, which is designed to ensure a sub-optimal yet feasible solution when MPC computations are prematurely…
This paper introduces soliton_solver, an open-source GPU-accelerated software package for the simulation and real-time visualization of topological solitons in two-dimensional non-linear field theories. The software is structured around a…
We present the first release of TAPPS (Technical Analysis and Applied Statistics System); a Python implementation of a thin software platform aimed towards technical analyses and applied statistics. The core of TAPPS is a container for…
GMP-Featurizer is a lightweight, accurate, efficient, and scalable software package for calculating the Gaussian Multipole (GMP) features \cite{GMP} for a variety of atomic systems with elements across the periodic table. Starting from the…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
PyUnfold is a Python package for incorporating imperfections of the measurement process into a data analysis pipeline. In an ideal world, we would have access to the perfect detector: an apparatus that makes no error in measuring a desired…
Task-based execution frameworks, such as parallel programming libraries, computational workflow systems, and function-as-a-service platforms, enable the composition of distinct tasks into a single, unified application designed to achieve a…
The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…