AstraAI: LLMs, Retrieval, and AST-Guided Assistance for HPC Codebases

While LLMs have accelerated scientific code generation, comprehensively evaluating generated code remains challenging. Many benchmarks emphasize functional correctness or task completion, which is insufficient for code built on production HPC libraries, where solver selection, API conventions, memory management, parallel awareness, and performance also matter. We introduce PETSCAgent-Bench, a multidimensional benchmark and agent-based framework for assessing whether AI-generated scientific code uses a production HPC library as an expert would. A tool-augmented evaluator compiles, executes, and measures code and combines deterministic checks with LLM-based assessments in a 14-evaluator pipeline spanning five categories: correctness, performance, code quality, algorithmic appropriateness, and library-specific conventions. A2A and MCP enable black-box evaluation of compatible coding agents. Across realistic PETSc problems, frontier models generate readable, well-structured code but struggle with correctness on challenging problems and with library-specific conventions even when code compiles and runs---limitations that conventional pass/fail evaluation does not capture.

Large language models have become central to modern coding assistants, but state-of-the-art systems such as Claude Code or Codex rely on very large, cloud-hosted models with significant computational cost and data-privacy implications. This work investigates whether a useful, fully local coding agent can be built around small open-source models by shifting the computational burden away from inference. We develop a Retrieval-Augmented Generation (RAG) system for scientific code understanding that strictly separates an expensive offline ingestion stage parsing, structural graph construction, LLM-generated entity explanations, and embedding from a lightweight online answering stage. The system is evaluated on a 100-question benchmark spanning eleven categories over the IPPL scientific codebase written in C++, with answers scored by an independent frontier model as the judge. Across seven answering models, we find that model family and retrieval quality matter more than parameter count, i.e. a 9B model achieves the highest average score (0.795), outperforming both larger models within our pipeline and the same models embedded in the Claude Code retrieval architecture. The results indicate that front-loading code understanding into a reusable, codebase-specialised vector store enables small local models to deliver grounded and repository-specific answers, making the agent well suited as a privacy-preserving development tool for in-house scientific codebases.

While large language models (LLMs) have been extensively evaluated on code generation tasks for general-purpose programming and GPU-accelerated environments (e.g., PyTorch, CUDA), their capabilities in CPU-oriented high-performance computing (HPC) across diverse architectures remain underexplored. To bridge this gap, we introduce CodegenBench, a comprehensive benchmark suite designed to evaluate the generation of efficient parallel code across three distinct hardware platforms: x86_64, Sunway, and Kunpeng. Our benchmark comprises 106 standard Basic Linear Algebra Subprograms (BLAS) routines establishing a fundamental baseline, alongside 20 specialized computational kernels adapted for each of the unique supercomputing architectures (LeetSunway and LeetKunpeng). Our extensive evaluation reveals that while state-of-the-art LLMs can generate optimized code for ubiquitous architectures like x86_64, they exhibit significant performance degradation on domain-specific architectures with limited public documentation and training data, highlighting critical limitations in cross-platform generalization. Furthermore, our analysis of factors influencing code quality such as implementation length and task complexity indicates that current LLMs are most effective for moderately difficult problems requiring concise code snippets. We open-source our dataset and automated evaluation infrastructure to facilitate future research in LLM-driven high-performance code generation. The resources are available at https://anonymous.4open.science/r/CodegenBench-EDE1/ and https://anonymous.4open.science/r/CodegenBenchDataset-2551.