Workflow Run RO-Crate for FiPy Execution of PFHub Benchmark 8a

This dataset contains a Workflow Run RO-Crate (WRROC) demonstrating the automated metadata extraction and FAIR packaging of a phase-field simulation. Specifically, it encapsulates the execution of PFHub Benchmark 8a (Homogeneous Nucleation, single seed) using the FiPy partial differential equation solver. This self-contained digital object was generated in-situ to preserve both the prospective environment configuration and retrospective execution metrics. The crate includes: Simulation Outputs: Transient phase-field mesh data (.tar.gz) and tabular execution statistics. Execution Logic: The primary simulation script (benchmark8a.py) and the automated lifecycle manager (fipy_rocrate.py). Reproducibility Environment: Cryptographic lockfiles and environment definitions (flake.nix, uv.lock, pyproject.toml) for a unified uv2nix closure. Semantic Provenance: A FAIR-compliant JSON-LD graph (ro-crate-metadata.json) linking the execution event, specific software versions (Python, FiPy), hardware metrics (wall time), and the external NIST problem specification. This repository serves as a proof-of-concept for eliminating manual data entry in computational materials science workflows by pushing provenance capture directly to the runtime environment.