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PySDM is an open-source Python package for simulating the dynamics of particles undergoing condensational and collisional growth, interacting with a fluid flow and subject to chemical composition changes. It is intended to serve as a…
We present a Python extension to the massively parallel HPC simulation toolkit waLBerla. waLBerla is a framework for stencil based algorithms operating on block-structured grids, with the main application field being fluid simulations in…
Characterizing the temporal variability of astrophysical sources is key to understanding the underlying physical processes driving their emissions. This work introduces a gammapy_SyLC, a Python package that offers tools to simulate and fit…
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…
The usage of the high-level scripting language Python has enabled new mechanisms for data interrogation, discovery and visualization of scientific data. We present yt, an open source, community-developed astrophysical analysis and…
PyCPL provides full access to ESO's Common Pipeline Library ( CPL) for astronomical data reduction within a Python environment. Not only does it offer a Python interface to the robust CPL library, but it also lets users and developers fully…
Convex clustering is a popular clustering model without requiring the number of clusters as prior knowledge. It can generate a clustering path by continuously solving the model with a sequence of regularization parameter values. This paper…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
With the upcoming generation of telescopes, cluster scale strong gravitational lenses will act as an increasingly relevant probe of cosmology and dark matter. The better resolved data produced by current and future facilities requires…
Current and upcoming cosmological experiments open a new era of precision cosmology, thus demanding accurate theoretical predictions for cosmological observables. Because of the complexity of the codes delivering such predictions, reaching…
This paper introduces soliton_solver, an open-source GPU-accelerated software package for the simulation and real-time visualization of topological solitons in two-dimensional non-linear field theories. The software is structured around a…
We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing…
The (py)LIon package is a set of tools to simulate the classical trajectories of ensembles of ions in electrodynamic traps. Molecular dynamics simulations are performed using LAMMPS, an efficient and feature-rich program. (py)LIon has been…
We describe a C++ program that we have written and made available for calculating the evolution of interacting scalar fields in an expanding universe. The program is particularly useful for the study of reheating and thermalization after…
InflationEasy is a lattice code specifically developed for cosmological inflation. It simulates the nonlinear dynamics of a scalar field on a three-dimensional lattice in an expanding FLRW universe using finite-difference spatial…
Qhronology is a novel scientific-computing package for studying quantum models of closed timelike curves (CTCs) and simulating general quantum information processing and computation. Written in Python, the program provides a comprehensive…
In this paper we present PyCF3, a python client for the cosmological distance-velocity calculator CosmicFlow-3. The project has a cache and retry system designed with the objective of reducing the stress on the server and mitigating the…
PyCharge is a computational electrodynamics Python simulator that can calculate the electromagnetic fields and potentials generated by moving point charges and can self-consistently simulate dipoles modeled as Lorentz oscillators. To…
Today's highly heterogeneous computing landscape places a burden on programmers wanting to achieve high performance on a reasonably broad cross-section of machines. To do so, computations need to be expressed in many different but…
Computer algebra systems play an important role in science as they facilitate the development of new theoretical models. The resulting symbolic equations are often implemented in a compiled programming language in order to provide fast and…