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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…
FLY is a parallel treecode which makes heavy use of the one-sided communication paradigm to handle the management of the tree structure. In its public version the code implements the equations for cosmological evolution, and can be run for…
In this work, a new parallel dual-grid multiscale approach for CFD-DEM couplings is investigated. Dual- grid multiscale CFD-DEM couplings have been recently developed and successfully adopted in different applications still, an efficient…
The package \textsf{clayton} is designed to be intuitive, user-friendly, and efficient. It offers a wide range of copula models, including Archimedean, Elliptical, and Extreme. The package is implemented in pure \textsf{Python}, making it…
Hardware double precision is often insufficient to solve large scientific problems accurately. Computing in higher precision defined by software causes significant computational overhead. The application of parallel algorithms compensates…
New trends towards multiple core processors imply using standard programming models to develop efficient, reliable and portable programs for distributed memory multiprocessors and workstation PC clusters. Message passing using MPI is widely…
Any optimization algorithm programming interface can be seen as a black-box function with additional free parameters. In this spirit, simulated annealing (SA) can be implemented in pseudo-code within the dimensions of a single slide with…
Open science is a fundamental pillar to promote scientific progress and collaboration, based on the principles of open data, open source and open access. However, the requirements for publishing and sharing open data are in many cases…
Direct Numerical Simulations (DNS) of the Navier Stokes equations is a valuable research tool in fluid dynamics, but there are very few publicly available codes and, due to heavy number crunching, codes are usually written in low-level…
Computational analysis has become ubiquitous within the heliophysics community. However, community standards for peer-review of codes and analysis have lagged behind these developments. This absence has contributed to the reproducibility…
We introduce an open source python framework named PHS - Parallel Hyperparameter Search to enable hyperparameter optimization on numerous compute instances of any arbitrary python function. This is achieved with minimal modifications inside…
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…
Rule-based reasoning is an essential part of human intelligence prominently formalized in artificial intelligence research via logic programs. Describing complex objects as the composition of elementary ones is a common strategy in computer…
Running complex sets of machine learning experiments is challenging and time-consuming due to the lack of a unified framework. This leaves researchers forced to spend time implementing necessary features such as parallelization, caching,…
This paper describes a novel approach to software engineering derived from the "SP Theory of Intelligence" and its realisation in the "SP Computer Model". Despite superficial appearances, it is shown that many of the key ideas in software…
We introduce a first proofs-as-parallel-programs correspondence for classical logic. We define a parallel and more powerful extension of the simply typed lambda calculus corresponding to an analytic natural deduction based on the excluded…
Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be…
Today, very large amounts of data are produced and stored in all branches of society including science. Mining these data meaningfully has become a considerable challenge and is of the broadest possible interest. The size, both in numbers…
The R ecosystem offers a rich variety of map-reduce application programming interfaces (APIs) for iterative computations, yet parallelizing code across these diverse frameworks requires learning multiple, often incompatible, parallel APIs.…
Existing profilers for scripting languages (a.k.a. "glue" languages) like Python suffer from numerous problems that drastically limit their usefulness. They impose order-of-magnitude overheads, report information at too coarse a…