memory

Use when submitting or reviewing batch Jobs that need on-demand GPU/TPU capacity on Kubernetes via Kueue and a dynamic provisioning scheduler (e.g.

Oversight review for quality, simplicity, and documentation.

Log orchestration events for auditability.

Use when computing binding or conformational free energies, or accelerating sampling beyond plain MD (FEP, TI, umbrella sampling, metadynamics, GaMD, MM/PBSA).

Use when you need a decision, clarification, or approval from the user, and to decide when to instead proceed autonomously.

Use when analyzing molecular dynamics trajectories — RMSD/RMSF, clustering, contacts, hydrogen bonds, or convergence (MDAnalysis or GROMACS tools).

Use when work risks exceeding a single session or context window; persist state so it survives interruption.

Use when writing or reviewing Dockerfiles or container image builds.

Use when implementation is complete and verified and the work needs to be integrated or handed back.

Use when defining an interface, function signature, schema, or contract, before implementing the internals.

Use when you have a written, approved implementation plan to execute step by step with review checkpoints.

Use when creating, reviewing, or merging pull requests, especially via the gh CLI.