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Qudi is a general, modular, multi-operating system suite written in Python 3 for controlling laboratory experiments. It provides a structured environment by separating functionality into hardware abstraction, experiment logic and user…
We present peapods (github.com/PeaBrane/peapods), an open-source Python package for Monte Carlo simulation of Ising spin systems with arbitrary coupling constants on periodic Bravais lattices with user-specified neighbor offsets. The…
Small and wide angle x-ray scattering tensor tomography are powerful methods for studying anisotropic nanostructures in a volume-resolved manner, and are becoming increasingly available to users of synchrotron facilities. The analysis of…
Laboratory scientists are well equipped with statistical tools for univariate data, yet many phenomena of scientific interest are time-variant or otherwise multidimensional. Functional data analysis is one way of approaching such data: by…
Various mature automated test generation tools exist for statically typed programming languages such as Java. Automatically generating unit tests for dynamically typed programming languages such as Python, however, is substantially more…
The vertex-centric programming model, designed to improve the programmability in graph processing application writing, has attracted great attention over the years. However, shared memory frameworks that implement the vertex-centric…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
Understanding how the brain functions is one of the biggest challenges of our time. The analysis of experimentally recorded neural firing patterns (spike trains) plays a crucial role in addressing this problem. Here, the PySpike library is…
The rapid evolution of software libraries presents a significant challenge for code generation models, which must adapt to frequent version updates while maintaining compatibility with previous versions. Existing code completion benchmarks…
Parallel functional array languages are an emerging class of programming languages that promise to combine low-effort parallel programming with good performance and performance portability. We systematically compare the designs and…
We have developed a Python package ZMCintegral for multi-dimensional Monte Carlo integration on multiple Graphics Processing Units(GPUs). The package employs a stratified sampling and heuristic tree search algorithm. We have built three…
Python is a popular programming language known for its flexibility, usability, readability, and focus on developer productivity. The quantum software community has adopted Python on a number of large-scale efforts due to these…
In this paper we give a framework for describing how abstract systems can be used to compute if no randomness or error is involved. Using this we describe a class of classical "physical" computation systems whose computational capabilities…
In recent years, the number of hybrid algorithms that combine quantum and classical computations has been continuously increasing. These two approaches to computing can mutually enhance each others' performances thus bringing the promise of…
We present PySCo, a fast and user-friendly Python library designed to run cosmological $N$-body simulations across various cosmological models, such as $\Lambda$CDM and $w_0w_a$CDM, and alternative theories of gravity, including $f(R)$,…
PyTransport constitutes a straightforward code written in C++ together with Python scripts which automatically edit, compile and run the C++ code as a Python module. It has been written for Unix-like systems (OS X and Linux). Primarily the…
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…
This paper introduces a novel approach to automatic ahead-of-time (AOT) parallelization and optimization of sequential Python programs for execution on distributed heterogeneous platforms. Our approach enables AOT source-to-source…
Compile-time information flow analysis has been a promising technique for protecting confidentiality and integrity of private data. In the last couple of decades, a large number of information flow security tools in the form of run-time…
The pyFAI package has been designed to reduce X-ray diffraction images into powder diffraction curves to be further processed by scientists. This contribution describes how to convert an image into a radial profile using the Numpy package,…