Barry Smith

Shrirang Abhyankar, Jed Brown, Emil M. Constantinescu et al.

High-quality ordinary differential equation (ODE) solver libraries have a long history, going back to the 1970s. Over the past several years we have implemented, on top of the PETSc linear and nonlinear solver package, a new general-purpose, extensive, extensible library for solving ODEs and differential algebraic equations (DAEs). Package includes support for both forward and adjoint sensitivities that can be easily utilized by the TAO optimization package, which is also part of PETSc. The ODE/DAE integrator library strives to be highly scalable but also to deliver high efficiency for modest-sized problems. The library includes explicit solvers, implicit solvers, and a collection of implicit-explicit solvers, all with a common user interface and runtime selection of solver types, adaptive error control, and monitoring of solution progress. The library also offers enormous flexibility in selection of nonlinear and linear solvers, including the entire suite of PETSc iterative solvers, as well as several parallel direct solvers.

Mark Adams, Satish Balay, Oana Marin et al.

The communities who develop and support open source scientific software packages are crucial to the utility and success of such packages. Moreover, these communities form an important part of the human infrastructure that enables scientific progress. This paper discusses aspects of the PETSc (Portable Extensible Toolkit for Scientific Computation) community, its organization, and technical approaches that enable community members to help each other efficiently.

Barry Smith, Junchao Zhang, Hong Zhang et al.

Generative AI, especially through large language models (LLMs), is transforming how technical knowledge can be accessed, reused, and extended. PETSc, a widely used numerical library for high-performance scientific computing, has accumulated a rich but fragmented knowledge base over its three decades of development, spanning source code, documentation, mailing lists, GitLab issues, Discord conversations, technical papers, and more. Much of this knowledge remains informal and inaccessible to users and new developers. To activate and utilize this knowledge base more effectively, the PETSc team has begun building an LLM-powered system that combines PETSc content with custom LLM tools -- including retrieval-augmented generation (RAG), reranking algorithms, and chatbots -- to assist users, support developers, and propose updates to formal documentation. This paper presents initial experiences designing and evaluating these tools, focusing on system architecture, using RAG and reranking for PETSc-specific information, evaluation methodologies for various LLMs and embedding models, and user interface design. Leveraging the Argonne Leadership Computing Facility resources, we analyze how LLM responses can enhance the development and use of numerical software, with an initial focus on scalable Krylov solvers. Our goal is to establish an extensible framework for knowledge-centered AI in scientific software, enabling scalable support, enriched documentation, and enhanced workflows for research and development. We conclude by outlining directions for expanding this system into a robust, evolving platform that advances software ecosystems to accelerate scientific discovery.

Jed Brown, Matthew G. Knepley, Barry F. Smith

Build-time configuration and environment assumptions are hampering progress and usability in scientific software. That which would be utterly unacceptable in non-scientific software somehow passes for the norm in scientific packages. The community needs reusable software packages that are easy use and flexible enough to accommodate next-generation simulation and analysis demands.