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As the overlap between traditional computational mechanics and machine learning grows, there is an increasing demand for straight-forward approaches to interface Python-based procedures with C++-based OpenFOAM. This article introduces one…
At its core, feather was a tool that allowed model developers to build shareable user interfaces for their models in under 20 lines of code. Using the Python SDK, developers specified visual components that users would interact with. (e.g.…
Managing data and code in open scientific research is complicated by two key problems: large datasets often cannot be stored alongside code in repository platforms like GitHub, and iterative analysis can lead to unnoticed changes to data,…
As the Science Mission Directorate contemplates establishing an open code policy, we consider it timely to share our experiences as the developers of the open-source partial differential equation solver Dedalus. Dedalus is a flexible…
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…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Inference on time series data is a common requirement in many scientific disciplines and internet of things (IoT) applications, yet there are few resources available to domain scientists to easily, robustly, and repeatably build such…
diffpy$.$morph addresses a need to gain scientific insights from 1D scientific spectra in model independent ways. A powerful approach for this is to take differences between pairs of spectra and look for meaningful changes that might…
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kinetic energy density functionals (KEDFs), orbital-free DFT…
Python is one of the fastest-growing programming languages and currently ranks as the top language in many lists, even recently overtaking JavaScript as the top language on GitHub. Given its importance in data science and machine learning,…
Python has become the de facto language for scientific computing. Programming in Python is highly productive, mainly due to its rich science-oriented software ecosystem built around the NumPy module. As a result, the demand for Python…
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 introduce PULSEDYN, a particle dynamics program in $C++$, to solve many-body nonlinear systems in one dimension. PULSEDYN is designed to make computing accessible to non-specialists in the field of nonlinear dynamics of many-body systems…
Biophysics is a subject that is spread over many disciplines and transcends the skills and knowledge of the individual student. This makes it challenging both to teach and to learn. Educational materials are described to aid in teaching…
In this paper, we introduce Pysimfrac, a open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. Pysimfrac allows the user to specify one of three fracture…
Modern ML methods excel when training data is IID, large-scale, and well labeled. Learning in less ideal conditions remains an open challenge. The sub-fields of few-shot, continual, transfer, and representation learning have made…
This paper presents the philosophy, design and feature-set of Neural Network Distiller, an open-source Python package for DNN compression research. Distiller is a library of DNN compression algorithms implementations, with tools, tutorials…
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…
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited…
This paper provides open-source code that works as a viscometer of particle-based simulations of three-dimensional fluid-particle interaction systems, targetting slurry or suspension flow in chemical engineering. The smoothed dissipative…