SCINE Add ML Model

Plugin scine-add-ml-model from marketplace scine-agent-skills in rangsimanketkaew/scine-agent-skills. Commands read from the repo's manifest — 1 month ago.

Skills (2)

• scine-add-calculator

  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, setti

• scine-add-ml-model

  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 re

Subagents (8)

• scine-add-calculator-only-puffin

  Add a new quantum chemistry (QM) software as a job in Puffin (Python) only — without touching the Utils C++ side. Use when the Core::Calculator already exists in scine_utilities and you only need the Puffin program class, config registration, and job class. Trigger phrases: add calculator puffin, pu

• scine-add-calculator-only-utils

  Add a new quantum chemistry (QM) software as a calculator in SCINE Utils (C++) only — without the Puffin Python side. Use when you only need the C++ Core::Calculator implementation: class hierarchy, settings, input file creator, output parser, helper, module registration, and CMake. Trigger phrases:

• scine-add-calculator

  Add a new quantum chemistry (QM) software as a SCINE calculator — both Utils (C++) and Puffin (Python). Use when implementing a new external QM code end-to-end: C++ calculator class, settings, file parsers, module registration in scine_utilities, then Puffin program class and job class in scine_puff

• scine-add-ml-model

  Add a new machine learning (ML) model or ML potential as a calculator in the SCINE Parrot module (scine_parrot). Use when integrating a new ML interatomic potential (e.g., MACE, ANI, M3GNet, NequIP, LMLP, or any custom ML model) into scine_parrot. Covers creating the calculator class, registering in

• scine-test-calculator-puffin

  Run Python tests for a SCINE Puffin calculator job implementation in scine_puffin. Use after adding or modifying a Puffin program class or job class to validate the Python implementation. Trigger phrases: test puffin calculator, run puffin tests, test puffin job, pytest calculator, validate puffin i

• scine-test-calculator-utils

  Run C++ unit tests for a SCINE Utils calculator implementation in scine_utilities. Use after adding or modifying a calculator in the Utils ExternalQC layer to validate the C++ implementation. Trigger phrases: test utils calculator, run utils tests, test C++ calculator, ctest calculator, validate uti

• scine-test-calculator

  Run tests for a SCINE calculator implementation — both the Utils C++ unit tests and the Puffin Python tests. Use after adding or modifying a calculator in scine_utilities and/or scine_puffin to validate correctness. Trigger phrases: test calculator, run calculator tests, verify calculator, check cal

• scine-test-ml-model

  Run tests for a SCINE Parrot ML model calculator implementation. Use after adding or modifying an ML model calculator in scine_parrot to validate correctness and check for regressions. Trigger phrases: test ML model parrot, run parrot tests, test parrot calculator, pytest parrot, validate ML model,

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