Related papers: MPLAPACK version 2.0.1 user manual
Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work,…
Combinatorial algorithms such as those that arise in graph analysis, modeling of discrete systems, bioinformatics, and chemistry, are often hard to parallelize. The Combinatorial BLAS library implements key computational primitives for…
High-performance computing often relies on parallel programming models such as MPI for distributed-memory systems. While powerful, these models are prone to subtle programming errors, leading to development of multiple correctness checking…
\textbf{FlexBox} is a flexible MATLAB toolbox for finite dimensional convex variational problems in image processing and beyond. Such problems often consist of non-differentiable parts and involve linear operators. The toolbox uses a…
Code comprehension and analysis of open-source project codebases is a task frequently performed by developers and researchers. However, existing tools that practitioners use for assistance with such tasks often require prior project setup,…
Recent advances in LLM-based decompilers have been shown effective to convert low-level binaries into human-readable source code. However, there still lacks a comprehensive benchmark that provides large-scale binary-source function pairs,…
Context. A novel high-performance exact pair counting toolkit called Fast Correlation Function Calculator (FCFC) is presented, which is publicly available at https://github.com/cheng-zhao/FCFC. Aims. As the rapid growth of modern…
Randomized numerical linear algebra - RandNLA, for short - concerns the use of randomization as a resource to develop improved algorithms for large-scale linear algebra computations. The origins of contemporary RandNLA lay in theoretical…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…
Basic Linear Algebra Subprograms (BLAS) is a core library in scientific computing and machine learning. This paper presents FT-BLAS, a new implementation of BLAS routines that not only tolerates soft errors on the fly, but also provides…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
We present ensmallen, a fast and flexible C++ library for mathematical optimization of arbitrary user-supplied functions, which can be applied to many machine learning problems. Several types of optimizations are supported, including…
Currently, multi/many-core CPUs are considered standard in most types of computers including, mobile phones, PCs or supercomputers. However, the parallelization of applications as well as refactoring/design of applications for efficient…
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…
Three object-oriented implementations of a prototype solver of the advection equation are introduced. The presented programs are based on Blitz++ (C++), NumPy (Python), and Fortran's built-in array containers. The solvers include an…
We introduce MPLSandbox, an out-of-the-box multi-programming language sandbox designed to provide unified and comprehensive feedback from compiler and analysis tools for Large Language Models (LLMs). It can automatically identify the…
Uncertainty estimates must be calibrated (i.e., accurate) and sharp (i.e., informative) in order to be useful. This has motivated a variety of methods for recalibration, which use held-out data to turn an uncalibrated model into a…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
We present Open Multi-Processing (OpenMP) version of Fortran 90 programs for solving the Gross-Pitaevskii (GP) equation for a Bose-Einstein condensate in one, two, and three spatial dimensions, optimized for use with GNU and Intel…
We introduce OpenRAND, a C++17 library aimed at facilitating reproducible scientific research through the generation of statistically robust and yet replicable random numbers. OpenRAND accommodates single and multi-threaded applications on…