Related papers: Recent developments in the PySCF program package
The goal of this paper is to deliver the overview of the current state of the art, to provide experience report on developing quantum software tools, and to outline the perspective for developing quantum programming tools supporting…
picFoam is a fully kinetic electrostatic Particle-in-Cell(PIC) solver, including Monte Carlo Collisions(MCC), for non-equilibrium plasma research in the open-source framework of OpenFOAM. The solver's modular design, based on the same…
As quantum internet technologies develop, the need for simulation software and education for quantum internet rises. QuNetSim aims to fill this need. QuNetSim is a Python software framework that can be used to simulate quantum networks up…
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…
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,…
In the continuously evolving cloud computing and network environment, service function chain (SFC) plays a crucial role in implementing complex services in the network with its flexible deployment capabilities. To address the limitations of…
Simflowny is an open platform which automatically generates parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support an extended set of families of models,…
$\texttt{PyCosmo}$ is a Python-based framework for the fast computation of cosmological model predictions. One of its core features is the symbolic representation of the Einstein-Boltzmann system of equations. Efficient $\texttt{C/C++}$…
The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toru\'n. The package provides an efficient and reliable platform…
Microscopy, in particular scanning probe and electron microscopy, has been pivotal in improving our understanding of structure-function relationships at the nanoscale and is by now ubiquitous in most research characterization labs and…
$\textit{Pymc-learn}$ is a Python package providing a variety of state-of-the-art probabilistic models for supervised and unsupervised machine learning. It is inspired by $\textit{scikit-learn}$ and focuses on bringing probabilistic machine…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…
Python is a popular high-level general-purpose programming language also heavily used by the scientific community. It supports a variety of different programming paradigms and is preferred by many for its ease of use. With the vision of…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
High-performance computing (HPC) applications are increasingly executed in heterogeneous environments, introducing new challenges for programming and software portability. SYCL has emerged as a leading model designed to simplify…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…