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PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…

partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…

Computational Physics · Physics 2021-11-22 Joris Paret , Daniele Coslovich

We present a proof-of-principle study demonstrating the use of large language model (LLM) agents to automate a representative high energy physics (HEP) analysis. Using the Higgs boson diphoton cross-section measurement as a case study with…

Data Analysis, Statistics and Probability · Physics 2025-12-10 Eli Gendreau-Distler , Joshua Ho , Dongwon Kim , Luc Tomas Le Pottier , Haichen Wang , Chengxi Yang

Searches for new physics in high-energy physics (HEP) experiments commonly rely on interactions with materials. A burgeoning direction is the accurate calculation and design of materials for HEP applications. In this Snowmass contribution,…

High Energy Physics - Experiment · Physics 2022-05-24 Sinéad M. Griffin

The lack of standardization in seizure forecasting slows progress in the field and limits the clinical translation of forecasting models. In this work, we introduce a Python-based framework aimed at streamlining the development, assessment,…

Quantitative Methods · Quantitative Biology 2025-10-14 Ana Sofia Carmo , Lourenço Abrunhosa Rodrigues , Ana Rita Peralta , Ana Fred , Carla Bentes , Hugo Plácido da Silva

This paper was prepared by the HEP Software Foundation (HSF) PyHEP Working Group as input to the second phase of the LHCC review of High-Luminosity LHC (HL-LHC) computing, which took place in November, 2021. It describes the adoption of…

Data Analysis, Statistics and Probability · Physics 2022-02-09 Jim Pivarski , Eduardo Rodrigues , Kevin Pedro , Oksana Shadura , Benjamin Krikler , Graeme A. Stewart

The installation and maintenance of scientific software for research in experimental, phenomenological, and theoretical High Energy Physics (HEP) requires a considerable amount of time and expertise. While many tools are available to make…

Computational Physics · Physics 2023-03-01 Thomas Hahn , Andrii Verbytskyi

Gypsilab is a Matlab framework which aims at simplifying the development of numerical methods that apply to the resolution of problems in multiphysics, in particular, those involving FEM or BEM simulations. The peculiarities of the…

Numerical Analysis · Mathematics 2018-09-05 Francois Alouges , Matthieu Aussal

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,…

HEALPix -- the Hierarchical Equal Area iso-Latitude Pixelization -- is a versatile data structure with an associated library of computational algorithms and visualization software that supports fast scientific applications executable…

Astrophysics · Physics 2011-05-05 K. M. Gorski , E. Hivon , A. J. Banday , B. D. Wandelt , F. K. Hansen , M. Reinecke , M. Bartelman

Analysis on HEP data is an iterative process in which the results of one step often inform the next. In an exploratory analysis, it is common to perform one computation on a collection of events, then view the results (often with…

High Energy Physics - Experiment · Physics 2023-02-21 Aryan Roy , Jim Pivarski , Chad Wells Freer

Task-based execution frameworks, such as parallel programming libraries, computational workflow systems, and function-as-a-service platforms, enable the composition of distinct tasks into a single, unified application designed to achieve a…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-08-15 J. Gregory Pauloski , Valerie Hayot-Sasson , Maxime Gonthier , Nathaniel Hudson , Haochen Pan , Sicheng Zhou , Ian Foster , Kyle Chard

In High Energy Physics (HEP), experimentalists generate large volumes of data that, when analyzed, helps us better understand the fundamental particles and their interactions. This data is often captured in many files of small size,…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-05-04 Sunwoo Lee , Kai-yuan Hou , Kewei Wang , Saba Sehrish , Marc Paterno , James Kowalkowski , Quincey Koziol , Robert Ross , Ankit Agrawal , Alok Choudhary , Wei-keng Liao

In this paper we describe HeSP, a complete simulation framework to study a general task scheduling-partitioning problem on heterogeneous architectures, which treats recursive task partitioning and scheduling decisions on equal footing.…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-02-18 Anton Rey , Francisco D. Igual , Manuel Prieto-Matías

The high energy physics (HEP) community has a long history of dealing with large-scale datasets. To manage such voluminous data, classical machine learning and deep learning techniques have been employed to accelerate physics discovery.…

Machine Learning · Computer Science 2021-01-18 Samuel Yen-Chi Chen , Tzu-Chieh Wei , Chao Zhang , Haiwang Yu , Shinjae Yoo

Many high-energy-physics (HEP) simulations for the LHC rely on Monte Carlo using importance sampling by means of the VEGAS algorithm. However, complex high-precision calculations have become a challenge for the standard toolbox, as this…

High Energy Physics - Phenomenology · Physics 2024-02-26 Nicolas Deutschmann , Niklas Götz

High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…

Computational Physics · Physics 2024-07-30 Niraj K. Nepal , Paul C. Canfield , Lin-Lin Wang

Space-filling experimental design techniques are commonly used in many computer modeling and simulation studies to explore the effects of inputs on outputs. This research presents raxpy, a Python package that leverages expressive annotation…

Mathematical Software · Computer Science 2025-01-08 Neil Ranly , Torrey Wagner

The road map to the FCC Feasibility Study Report, for submission to the next Update of the European Strategy for Particle Physics, will require detailed simulation and advanced reconstruction algorithms to explore and maximise the physics…

High Energy Physics - Experiment · Physics 2021-11-19 Gerardo Ganis , Clément Helsens , Valentin Völkl

This article introduces a software package release for geometrically reasoning about the \textit{safety} desiderata of (complex) dynamical systems via level set methods. In emphasis, safety is analyzed with Hamilton-Jacobi equations. In…

Mathematical Software · Computer Science 2025-07-17 Lekan Molu
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