Related papers: Use QUDA for lattice QCD calculation with Python
Modern graphics hardware is designed for highly parallel numerical tasks and promises significant cost and performance benefits for many scientific applications. One such application is lattice quantum chromodyamics (lattice QCD), where the…
With AMD reinforcing their ambition in the scientific high performance computing ecosystem, we extend the hardware scope of the Ginkgo linear algebra package to feature a HIP backend for AMD GPUs. In this paper, we report and discuss the…
The Hybrid Monte Carlo algorithm for the simulation of QCD with dynamical staggered fermions is compared with Kramers equation algorithm. We find substantially different autocorrelation times for local and nonlocal observables. The…
We introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it…
p$^\dagger$q is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realize proof-of-concept implementations of these equations for rapid prototyping. Central to this library is a…
A program package, which facilitates computations in the framework of Analytic approach to QCD, is developed and described in details. The package includes the explicit expressions for relevant spectral functions calculated up to the…
We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code but also pre- and post-processing tools. Sarkas offers…
Quadratic discriminant analysis (QDA) is a widely used classification technique that generalizes the linear discriminant analysis (LDA) classifier to the case of distinct covariance matrices among classes. For the QDA classifier to yield…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
Fine-tuning large language models (LLMs) for specific domain tasks has achieved great success in Text-to-SQL tasks. However, these fine-tuned models often face challenges with multi-turn Text-to-SQL tasks caused by ambiguous or unanswerable…
This document is one of a series of whitepapers from the USQCD collaboration. Here, we discuss opportunities for lattice QCD in neutrino-oscillation physics, which inevitably entails nucleon and nuclear structure. In addition to discussing…
Partial differential equations describing the dynamics of physical systems rarely have closed-form solutions. Fourier spectral methods, which use Fast Fourier Transforms (FFTs) to approximate solutions, are a common approach to solving…
Python data science libraries such as Pandas and NumPy have recently gained immense popularity. Although these libraries are feature-rich and easy to use, their scalability limitations require more robust computational resources. In this…
We apply a recent proposal to speed up the Hybrid-Monte-Carlo simulation of systems with dynamical fermions to two flavour QCD with clover-improvement. The basic idea of our proposal is to split the fermion matrix into two factors with a…
Lattice QCD was invented thirty years ago but only in the last few years has it finally fulfilled its promise as a precision tool for calculations in hadron physics. This review will cover the fundamentals of discretising QCD onto a…
Developing efficient CUDA kernels is a fundamental yet challenging task in the generative AI industry. Recent research leverages Large Language Models (LLMs) to automatically convert PyTorch reference implementations to CUDA kernels,…
We scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a \texttt{NVIDIA} Tesla V100S PCIe 32GB (rev 1a) Graphics Processing Unit (GPU). The \texttt{NVIDIA} Compute Unified Device…
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design…
All major weather and climate applications are currently developed using languages such as Fortran or C++. This is typical in the domain of high performance computing (HPC), where efficient execution is an important concern. Unfortunately,…
We describe the GPU implementation of shifted or multimass iterative solvers for sparse linear systems of the sort encountered in lattice gauge theory. We provide a generic tool that can be used by those without GPU programming experience…