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Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice…

We present the public release of EXP, a basis function expansion C++ library and Python package for running N-body galactic simulations and dynamical discovery. EXP grew out of the need for methodology that seamlessly connects theoretical…

The evolution of the computing landscape has resulted in the proliferation of diverse hardware architectures, with different flavors of GPUs and other compute accelerators becoming more widely available. To facilitate the efficient use of…

Physical Reservoir Computing (PRC) leverages the intrinsic nonlinear dynamics of physical substrates, mechanical, optical, spintronic, and beyond, as fixed computational reservoirs, offering a compelling paradigm for energy-efficient and…

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…

Reliable parameter extraction from experimental data is central to quantitative analysis in spectroscopy, diffraction, photoluminescence, chromatography, microscopy, and time-resolved measurements. We present FitED, a Python-based desktop…

This paper introduces pycvxset, a new Python package to manipulate and visualize convex sets. We support polytopes and ellipsoids, and provide user-friendly methods to perform a variety of set operations. For polytopes, pycvxset supports…

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…

PyUnfold is a Python package for incorporating imperfections of the measurement process into a data analysis pipeline. In an ideal world, we would have access to the perfect detector: an apparatus that makes no error in measuring a desired…

Pyxel is a novel python tool for end-to-end detection chain simulation i.e. from detector optical effects to readout electronics effects. It is an easy-to-use framework to host and pipeline any detector effect model. It is suited for…

This work presents the new template matching capabilities implemented in Pyxem, an open source Python library for analyzing four-dimensional scanning transmission electron microscopy (4D-STEM) data. Template matching is a brute force…

RAPOC (Rosseland and Planck Opacity Converter) is a Python 3 code that calculates Rosseland and Planck mean opacities (RPMs) from wavelength-dependent opacities for a given temperature, pressure, and wavelength range. In addition to being…

Complex optical design is hindered by conventional piecewise setup, which prevents modularization and therefore abstraction of subsystems at the circuit level. This limits multiple fields that require complex optics systems, including…

Complexity analysis offers assurance of program's runtime behavior, but large classes of programs remain unanalyzable by existing automated techniques.The mwp-flow analysis sidesteps many difficulties shared by existing approaches, and…

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…

The Python package pyABC provides a framework for approximate Bayesian computation (ABC), a likelihood-free parameter inference method popular in many research areas. At its core, it implements a sequential Monte-Carlo (SMC) scheme, with…

Large-scale modelling of three-dimensional controlled-source electromagnetic (CSEM) surveys used to be feasible only for large companies and research consortia. This has changed over the last few years, and today there exists a selection of…

We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…

OpenCAEPoro is a parallel numerical simulation software developed in C++ for simulating multiphase and multicomponent flows in porous media. The software utilizes a set of general-purpose compositional model equations, enabling it to handle…

This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…