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We present PyFCG, an open source software library that ports Fluid Construction Grammar (FCG) to the Python programming language. PyFCG enables its users to seamlessly integrate FCG functionality into Python programs, and to use FCG in…
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.…
CurvPy is an open-source Python library for automated curve fitting and regression analysis, aiming to make advanced statistical and machine learning techniques more accessible. This paper explores the mathematical foundations and…
Background: Software is an important windows to offer a variety of complex instrument control and data processing for nuclear magnetic resonance (NMR) spectrometer. NMR software should allow researchers to flexibly implement various…
Digital mobile systems must function with low power, small size and weight, and low cost. High-performance desktop microprocessors, with built-in floating point hardware, are not suitable in these cases. For embedded systems, it can be…
One of the most challenging goals in designing intelligent systems is empowering them with the ability to synthesize programs from data. Namely, given specific requirements in the form of input/output pairs, the goal is to train a machine…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
ergodicity is an open-source Python library for computational work on stochastic dynamics, with particular emphasis on non-ergodicity, time-average behavior, heavy-tailed processes, and decision making under uncertainty. The package brings…
modAL is a modular active learning framework for Python, aimed to make active learning research and practice simpler. Its distinguishing features are (i) clear and modular object oriented design (ii) full compatibility with scikit-learn…
Combinatorial group testing reduces screening costs and turnaround time but remains challenging to apply due to design complexity, varying applicability, and lack of implementation tools. Here we present PoolPy, a unified end-to-end…
A large amount of data is produced every second from modern information systems such as mobile devices, the world wide web, Internet of Things, social media, etc. Analysis and mining of this massive data requires a lot of advanced tools and…
PySPH is an open-source, Python-based, framework for particle methods in general and Smoothed Particle Hydrodynamics (SPH) in particular. PySPH allows a user to define a complete SPH simulation using pure Python. High-performance code is…
PyPOTS is an open-source Python library dedicated to data mining and analysis on multivariate partially-observed time series with missing values. Particularly, it provides easy access to diverse algorithms categorized into five tasks:…
LensKit is an open-source toolkit for building, researching, and learning about recommender systems. First released in 2010 as a Java framework, it has supported diverse published research, small-scale production deployments, and education…
Direct Numerical Simulations (DNS) of the Navier Stokes equations is a valuable research tool in fluid dynamics, but there are very few publicly available codes and, due to heavy number crunching, codes are usually written in low-level…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
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…
We present Simphony, a free and open-source software toolbox for abstracting and simulating photonic integrated circuits, implemented in Python. The toolbox is both fast and easily extensible; plugins can be written to provide compatibility…
This paper describes a deep-SDM framework, MALPOLON. Written in Python and built upon the PyTorch library, this framework aims to facilitate training and inferences of deep species distribution models (deep-SDM) and sharing for users with…
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…