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The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force constants in crystals, including anharmonic effects. QSCAILD's…
Energy awareness and efficiency policies are gaining more attention, over pure performance (time-to-solution) Key Performance Indicators (KPIs) when comparing the possibilities offered by accelerated systems. But in a field such as…
As modern scientific simulations grow ever more in size and complexity, even their analysis and post-processing becomes increasingly demanding, calling for the use of HPC resources and methods. yt is a parallel, open source post-processing…
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…
Any cutting-edge scientific research project requires a myriad of computational tools for data generation, management, analysis and visualization. Python is a flexible and extensible scientific programming platform that offered the perfect…
Lattice spin models are useful for studying critical phenomena and allow the extraction of equilibrium and dynamical properties. Simulations of such systems are usually based on Monte Carlo (MC) techniques, and the main difficulty is often…
The world's largest particle accelerator, located at CERN, produces petabytes of data that need to be analysed efficiently, to study the fundamental structures of our universe. ROOT is an open-source C++ data analysis framework, developed…
This paper introduces Colossus, a public, open-source python package for calculations related to cosmology, the large-scale structure (LSS) of matter in the universe, and the properties of dark matter halos. The code is designed to be fast…
E-graphs have emerged as a versatile data structure with applications in synthesis, optimization, and verification through techniques such as equality saturation. This paper introduces Python bindings for the experimental egglog library…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
The development and the implementation of a Particle-in-Cell code written in the Unified Parallel C (UPC) language for plasma simulations with application to astrophysics and fusion nuclear energy machines are presented. A simple one…
Modern computer systems typically conbine multicore CPUs with accelerators like GPUs for inproved performance and energy efficiency. However, these sys- tems suffer from poor performance portability, code tuned for one device must be…
Since Lorenz's seminal work on a simplified weather model, the numerical analysis of nonlinear dynamical systems has become one of the main subjects of research in physics. Despite of that, there remains a need for accessible, efficient,…
PyArmadillo is a linear algebra library for the Python language, with the aim of closely mirroring the programming interface of the widely used Armadillo C++ library, which in turn is deliberately similar to Matlab. PyArmadillo hence…
The characterization of exoplanet requires reliable determination of the fundamental parameters of their host stars. Spectral fitting plays an important role in this process. For the majority of stellar parameters matching synthetic spectra…
Cosmological simulations of structures and galaxies formations have played a fundamental role in the study of the origin, formation and evolution of the Universe. These studies improved enormously with the use of supercomputers and parallel…
Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to…
We introduce Inflation, a Python library for assessing whether an observed probability distribution is compatible with a causal explanation. This is a central problem in both theoretical and applied sciences, which has recently witnessed…
Programming modern high-performance computing systems is challenging due to the need to efficiently program GPUs and accelerators and to handle data movement between nodes. The C++ language has been continuously enhanced in recent years…
Computational models can provide significant insight into the operation mechanisms and deficiencies of photovoltaic solar cells. Solcore is a modular set of computational tools, written in Python 3, for the design and simulation of…