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A formal linear vector field representation for scientific equations is developed to rationalize the intuitive methods that are constantly employed. It is shown that unlike mechanical units that appear in the basis of the space, the reduced…
Novelpy (v1.2) is an open-source Python package designed to compute bibliometrics indicators. The package aims to provide a tool to the scientometrics community that centralizes different measures of novelty and disruptiveness, enables…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…
High-resolution optical integral field units (IFUs) are rapidly expanding our knowledge of extragalactic emission nebulae in galaxies and galaxy clusters. By studying the spectra of these objects -- which include classic HII regions,…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
Python is a particularly appealing language to carry out data analysis, owing in part to its user-friendly character as well as its access to well maintained and powerful libraries like NumPy and SciPy. Still, for the purpose of analyzing…
Quantum physics modeling is technically complex and often non-descriptive. This article presents some approaches how quantum physical ideas can be represented by haptic models. For this purpose, models made from 3D printers, models made…
Recently proposed modifications of the standard particle-in-cell (PIC) method resolve long-standing limitations such as exact preservation of physically conserved quantities and unbiased ensemble down-sampling. Such advances pave the way…
Space-filling experimental design techniques are commonly used in many computer modeling and simulation studies to explore the effects of inputs on outputs. This research presents raxpy, a Python package that leverages expressive annotation…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
PaPy, which stands for parallel pipelines in Python, is a highly flexible framework that enables the construction of robust, scalable workflows for either generating or processing voluminous datasets. A workflow is created from user-written…
This paper introduces the practicalities and benefits of using SimPy, a discrete event simulation (DES) module written in Python, for modeling and simulating complex systems. Through a step-by-step exploration of the classical Dining…
unxt is a Python package for unit-aware computing with JAX. unxt is built on top of quax, which provides a framework for building array-like objects that can be used with JAX. unxt extends quax to provide support for unit-aware computing…
Computational complexity is examined using the principle of increasing entropy. To consider computation as a physical process from an initial instance to the final acceptance is motivated because many natural processes have been recognized…
Discrete mathematics is the foundation of computer science. It focuses on concepts and reasoning methods that are studied using math notations. It has long been argued that discrete math is better taught with programming, which takes…
Advanced materials and their applications have become a key field of research, and it looks like this trend is not going to change soon. For that reason, the need for systematic and efficient methods for organizing knowledge in the field…
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high…
The problem of fundamental units is discussed in the context of achievements of both theoretical physics and modern metrology. On one hand, due to fascinating accuracy of atomic clocks, the traditional macroscopic standards of metrology…