Related papers: Recent developments in the PySCF program package
In this paper, we introduce a new quantum circuit synthesis (QCS) framework, Qsyn, for developers to research, develop, test, experiment, and then contribute their QCS algorithms and tools to the framework. Our framework is more…
The aim of the FESCA workshop is to bring together junior researchers from formal methods, software engineering, and industry interested in the development and application of formal modelling approaches as well as associated analysis and…
FluidDyn is a project to foster open-science and open-source in the fluid dynamics community. It is thought of as a research project to channel open-source dynamics, methods and tools to do science. We propose a set of Python packages…
Any cutting-edge scientific research project requires a myriad of computational tools for data generation, management, analysis and visualization. Python is a flexible and extensible scientific programming platform that offered the perfect…
Materials science inherently spans disciplines: experimentalists use advanced microscopy to uncover micro- and nanoscale structure, while theorists and computational scientists develop models that link processing, structure, and properties.…
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…
As modern FPGAs evolve to include more het- erogeneous processing elements, such as ARM cores, it makes sense to consider these devices as processors first and FPGA accelerators second. As such, the conventional FPGA develop- ment…
This study introduces Pedophysics, an open-source Python package designed to facilitate solutions for users who work in the field of soil assessment using near-surface geophysical electromagnetic techniques. At the core of this software is…
The Scikit-HEP project is a community-driven and community-oriented effort with the aim of providing Particle Physics at large with a Python scientific toolset containing core and common tools. The project builds on five pillars that…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
Assessing developer proficiency in open-source software (OSS) projects is essential for understanding project dynamics, especially for expertise. This paper presents PyGress, a web-based tool designed to automatically evaluate and visualize…
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, released under Apache 2.0 license. It aims to support the…
PyFR is an open-source high-order accurate computational fluid dynamics solver for mixed unstructured grids that can target a range of hardware platforms from a single codebase. In this paper we demonstrate the ability of PyFR to perform…
Scientific computation is a discipline that combines numerical analysis, physical understanding, algorithm development, and structured programming. Several yottacycles per year on the world's largest computers are spent simulating problems…
This paper reports the development of a Python Non-Uniform Fast Fourier Transform (PyNUFFT) package, which accelerates non-Cartesian image reconstruction on heterogeneous platforms. Scientific computing with Python encompasses a mature and…
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…
We present MISTIQS, a Multiplatform Software for Time-dependent Quantum Simulations. MISTIQS delivers end-to-end functionality for simulating the quantum many-body dynamics of systems governed by time-dependent Heisenberg Hamiltonians…
Bayesian models of cognition have gained considerable traction in computational neuroscience and psychiatry. Their scopes are now expected to expand rapidly to artificial intelligence, providing general inference frameworks to support…
Conventional (CP) and Fourier (FP) ptychography have emerged as versatile quantitative phase imaging techniques. While the main application cases for each technique are different, namely lens-less short wavelength imaging for CP and…
This paper introduces a proposal for a Proof Carrying Code (PCC) architecture called Lissom. Started as a challenge for final year Computing students, Lissom was thought as a mean to prove to a sceptic community, and in particular to…