Related papers: pyCFS-data: Data Processing Framework in Python fo…
Many numerical simulation tools have been developed and are on the market, but there is still a strong need for appropriate tools capable to simulate multi-field problems, especially in aeroacoustics. Therefore, openCFS provides an…
The finite element method offers attractive methods for the numerical solution of coupled field problems arising in sensors and actuator simulations of various physical domains, like electrodynamics, mechanics, and thermodynamics. With this…
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
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.…
Nowadays simulations can produce petabytes of data to be stored in parallel filesystems or large-scale databases. This data is accessed over the course of decades often by thousands of analysts and scientists. However, storing these volumes…
The human phonation process be modeled using the Finite Element Method (FEM) which provides a detailed representation of the voice production process. A software implementation in C++ using FEM (openCFS) has been used to simulate the…
This document summarizes the main concepts of the finite element (FE) theory and constitutive relations as implemented in the open-source code phase-field multiphysics materials simulator PHIMATS https://github.com/ahcomat/PHIMATS. PHIMATS…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
We present the first public release (v0.1) of the open-source GADGET Dataframe Library: gadfly. The aim of this package is to leverage the capabilities of the broader python scientific computing ecosystem by providing tools for analyzing…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Aggregate programming is a field-based coordination paradigm with over a decade of exploration and successful applications across domains including sensor networks, robotics, and IoT, with implementations in various programming languages,…
Radio astronomy observatories with high throughput back end instruments require real-time data processing. While computing hardware continues to advance rapidly, development of real-time processing pipelines remains difficult and…
As the overlap between traditional computational mechanics and machine learning grows, there is an increasing demand for straight-forward approaches to interface Python-based procedures with C++-based OpenFOAM. This article introduces one…
The CIWS-FW is aimed at providing a common and standard solution for the storage, processing and quick look at the data acquired from scientific instruments for astrophysics. The target system is the instrument workstation either in the…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…
The increasing complexity and volume of data generated by high-throughput computational materials science require robust tools to ensure their accessibility, reproducibility, and reuse. In particular, integrating the FAIR Guiding Principles…