Related papers: The Python-based Simulations of Chemistry Framewor…
We introduce PyChEst, a Python package which provides tools for the simultaneous estimation of multiple changepoints in the distribution of piece-wise stationary time series. The nonparametric algorithms implemented are provably consistent…
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…
In this paper, we present a new gas-grain chemical code for interstellar clouds written in pure Python (GGCHEMPY). By combining with the high-performance Python compiler Numba, GGCHEMPY is as efficient as the Fortran-based version. With the…
Machine learning has been revolutionizing our world over the last few years and is also increasingly exploited in several areas of physics, including quantum dynamics and control.The need for a framework that brings together machine…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
In computer graphics (CG) education, the challenge of finding modern, versatile tools is significant, particularly when integrating both legacy and advanced technologies. Traditional frameworks, often reliant on solid, yet outdated APIs…
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…
SfePy (Simple finite elements in Python) is a software for solving various kinds of problems described by partial differential equations in one, two or three spatial dimensions by the finite element method. Its source code is mostly (85\%)…
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
Mechanistic models are essential tools across ecology, epidemiology, and the life sciences, but parameter inference remains challenging when likelihood functions are intractable. Approximate Bayesian Computation with Sequential Monte Carlo…
This paper is a guide to the installation and use of the Python package PYESSENCE. PYESSENCE is designed to evolve linear perturbations to Coupled Quintessence models with a arbitrary number of cold dark matter (CDM) fluids and dark energy…
Integrated information theory provides a mathematical framework to fully characterize the cause-effect structure of a physical system. Here, we introduce PyPhi, a Python software package that implements this framework for causal analysis…
As wide-field surveys yield ever more precise measurements, cosmology has entered a phase of high precision requiring highly accurate and fast theoretical predictions. At the heart of most cosmological model predictions is a numerical…
Pyrit is a field simulation software based on the finite element method written in Python to solve coupled systems of partial differential equations. It is designed as a modular software that is easily modifiable and extendable. The…
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,…
The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited for high-throughput projects. Central to ASR is the concept…
Bayesian Networks (BNs) are used in various fields for modeling, prediction, and decision making. pgmpy is a python package that provides a collection of algorithms and tools to work with BNs and related models. It implements algorithms for…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
An open source software package for performing dynamic RMS simulation of small to medium-sized power systems is presented, written entirely in the Python programming language. The main objective is to facilitate fast prototyping of new wide…