scine-agent-skills

Add a new quantum chemistry (QM) software or tool as a SCINE calculator. Use when implementing a new external QM code (e.g., ORCA, Turbomole, Gaussian, CP2K, MRCC, or any custom QM tool) as a calculator in SCINE Utils (C++) and/or Puffin (Python). Covers the full workflow: C++ class hierarchy, settings, file I/O parsers, output parsers, module registration, CMake, Python bindings, Puffin program class, Puffin job class, and config registration.

Add a new machine learning (ML) model as a calculator in the SCINE Parrot module. Use when integrating a new ML potential or interatomic potential (e.g., MACE, ANI, M3GNet, LMLP, NequIP, or any custom ML model) into scine_parrot. Covers creating the calculator class, registering in the calculator registry, adding CLI support, writing unit tests, and updating documentation.