Related papers: PyClaw: Accessible, Extensible, Scalable Tools for…
Despite advancements in the areas of parallel and distributed computing, the complexity of programming on High Performance Computing (HPC) resources has deterred many domain experts, especially in the areas of machine learning and…
SOL is an open-source library for scalable online learning algorithms, and is particularly suitable for learning with high-dimensional data. The library provides a family of regular and sparse online learning algorithms for large-scale…
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…
A new parallel algorithm utilizing partitioned global address space (PGAS) programming model to achieve high scalability is reported for particle tracking in direct numerical simulations of turbulent flow. The work is motivated by the…
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is appealing as well for the domain of Density Functional Theory…
This paper presents PyJobShop, an open-source Python library for solving scheduling problems with constraint programming. PyJobShop provides an easy-to-use modeling interface that supports a wide variety of scheduling problems, including…
We present the development of pyLLE, a freely accessible and cross-platform Lugiato-Lefever equation solver programmed in Python and Julia and optimized for the simulation of microresonator frequency combs. Examples illustrating its…
We introduce PyParSVD\footnote{https://github.com/Romit-Maulik/PyParSVD}, a Python library that implements a streaming, distributed and randomized algorithm for the singular value decomposition. To demonstrate its effectiveness, we extract…
The availability of open-source software is playing a remarkable role in the popularization of speech recognition and deep learning. Kaldi, for instance, is nowadays an established framework used to develop state-of-the-art speech…
This paper presents GeoFlood, a new open-source software package for solving the shallow-water equations (SWE) on a quadtree hierarchy of mapped, logically Cartesian grids managed by the parallel, adaptive library ForestClaw (Calhoun and…
PhyloFrame is a Python library for phylogenetic computation targeting the gap between specialist, compiler-optimized operations and flexible, script-based workflows -- with emphasis on fast, memory-efficient operations for very large tree…
The take-home message of this paper is that solving optimal control problems can be computationally straightforward, provided that differentiable partial differential equation (PDE) solvers are available. Although this might seem to be a…
With the growth of large language models, now incorporating billions of parameters, the hardware prerequisites for their training and deployment have seen a corresponding increase. Although existing tools facilitate model parallelization…
There is a need for open-source libraries in emission tomography that (i) use modern and popular backend code to encourage community contributions and (ii) offer support for the multitude of reconstruction techniques available in recent…
In many classification problems it is desirable to output well-calibrated probabilities on the different classes. We propose a robust, non-parametric method of calibrating probabilities called SplineCalib that utilizes smoothing splines to…
Effective relaxation methods are necessary for good multigrid convergence. For many equations, standard Jacobi and Gau{\ss}-Seidel are inadequate, and more sophisticated space decompositions are required; examples include problems with…
We present a finite volume method that is applicable to hyperbolic PDEs including spatially varying and semilinear nonconservative systems. The spatial discretization, like that of the well-known Clawpack software, is based on solving…
Regional hydrology studies are often supported by high resolution simulations of subsurface flow that require expensive and extensive computations. Efficient usage of the latest high performance parallel computing systems becomes a…
We introduce a modified and simplified version of the pre-existing fully parallelized three-dimensional Navier--Stokes flow solver known as TPLS. We demonstrate how the simplified version can be used as a pedagogical tool for the study of…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…