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In this paper, we present Spatialize, an open-source library that implements ensemble spatial interpolation, a novel method that combines the simplicity of basic interpolation methods with the power of classical geostatistical tools, like…
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…
High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
lcensemble is a high-performing, scalable and user-friendly Python package for the general tasks of classification and regression. The package implements Local Cascade Ensemble (LCE), a machine learning method that further enhances the…
Achieving a sustainable electricity infrastructure requires the explicit integration of carbon emissions into power system modeling and optimization. However, existing open-source test cases for power system research lack generator-level…
DECICE is a Horizon Europe project that is developing an AI-enabled open and portable management framework for automatic and adaptive optimization and deployment of applications in computing continuum encompassing from IoT sensors on the…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several…
Sequence-based specification and usage-driven statistical testing are designed for rigorous and cost-effective software development, offering a semi-formal approach to assessing the behavior of complex systems and interactions between…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
With the increased attention to memristive-based in-memory analog computing (IMAC) architectures as an alternative for energy-hungry computer systems for data-intensive applications, a tool that enables exploring their device- and…
In this paper, we first introduce a simulator of cases estimates of incurred losses, called `SPLICE` (Synthetic Paid Loss and Incurred Cost Experience). In three modules, case estimates are simulated in continuous time, and a record is…
We describe a new, parallel programming version of the scalar field simulation program LATTICEEASY. The new C++ program, CLUSTEREASY, can simulate arbitrary scalar field models on distributed-memory clusters. The speed and memory…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
The communities who develop and support open source scientific software packages are crucial to the utility and success of such packages. Moreover, these communities form an important part of the human infrastructure that enables scientific…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
This paper introduces Ciw, an open source library for conducting discrete event simulations that has been developed in Python. The strengths of the library are illustrated in terms of best practice and reproducibility for computational…
The VERCE project has pioneered an e-Infrastructure to support researchers using established simulation codes on high-performance computers in conjunction with multiple sources of observational data. This is accessed and organised via the…