Lisa+model+chemal+and+gegg+sets+175+link Jun 2026

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| Principle | Implementation | Benefit | |-----------|----------------|---------| | | Plug‑and‑play “nodes” for QM, MM, ML, and analysis | Swap or upgrade components without rewriting scripts | | Task Graph Scheduling | Directed‑acyclic graph (DAG) engine (based on Dask) | Automatic parallel execution on CPUs, GPUs, or HPC clusters | | Data Provenance | Embedded JSON‑LD metadata for every simulation step | Full reproducibility and auditability | | Extensibility | Python API + C++ back‑ends | Low‑level performance while keeping a user‑friendly front‑end | lisa+model+chemal+and+gegg+sets+175+link