workflow-l5-dynamics

name	workflow-l5-dynamics
description	Guide PASP MD, spin dynamics, and LLG workflows.

Read ../../knowledge/workflows/l5_dynamics_state_machine.md first. Only read the relevant section of ../../knowledge/workflows/l5_dynamics.md after the current state and branch are known.

For a short user-facing checklist, read ../../knowledge/workflows/l5_dynamics_user_checklist.md after the state-machine gate is understood. The checklist is only an operational summary; it cannot replace STOP gates or reference-before-write checks.

Use ../../knowledge/workflows/l5_dynamics_run_notes.md only for historical Lecture-5 example observations, output-family orientation, or identifying reference gaps. It contains both Cr2O3 and BaTiO3 observations, but it cannot authorize current parameters, formal inputs, run derivation, plotting, or submission.

State Machine First

Always classify the current state using S0-S7 from the state-machine file first. The long workflow can only add details for the current state; it cannot bypass:

• S3 user-confirmed L5 dynamics settings STOP.
• S4 read-only input preflight STOP ON FAIL.
• S5 explicit submission authorization.
• S6 output validation STOP ON FAIL before plotting or downstream handoff.

Responsibilities

• Identify the user's current branch and stage in Model atomic_effective_H MD / ASD / LLG / SLD work.
• For a generic or new-material branch, classify the intended dynamics path before preparing inputs: plain MD / LLG / ASD / SLD, electric-field / polarization response, smoke test, equilibration, production run, output validation, or downstream handoff.
• For the MVP Cr2O3 branch, classify the stage as lattice heating (SLD.mode 1), spin heating (SLD.mode 2), coupled SLD relaxation (SLD.mode 3), output validation, or handoff.
• For the BaTiO3 electric-hysteresis branch, classify it as a single-stage Model atomic_effective_H MD electric-field run using field.dat plus P_abs.dat validation, not as a Cr2O3 three-stage handoff sequence.
• Explain which input package, upstream model files, amp_local_mode handoff, run metadata, or output validation checks are needed next.
• For new materials, treat local_mode_PM.dat, J_best.dat, mode definition / mass definition, structure files, optional Zeff.dat, and first-stage amp_local_mode.in as user-provided or upstream PASP-stage provenance requirements unless the user provides authoritative generation evidence.
• When the user, Claude, or Codex is modifying current-stage inputs, identify the stage first, then list settings normally adjustable at that stage.
• Explain adjustable items at workflow-control level only; route exact syntax, defaults, file formats, numbering rules, or limitations to reference.
• Treat user authorization to use subagents as read-only fact-collection authorization only. It does not confirm physical settings and does not authorize submission.

Runtime Hard Rules

• Before promoting an L5 candidate package to formal input/, overwriting formal input, deriving runs/<run-id>/, creating or editing submission artifacts, preparing external task configuration, or submitting a job, run a read-only input preflight through ../pasp-verifier/skill.md with mode: input-preflight.
• Required markers before any formal input / run / submission-preparation action: USER_CONFIRMED_L5_DYNAMICS_SETTINGS=true, READ_ONLY_SUBAGENT_PREFLIGHT_DONE=true, and STAGE_PREFLIGHT_PASS=true.
• Before stage 2 or stage 3 uses amp_local_mode.in, the upstream completed run must have output validation evidence for amp_local_mode.out; record upstream run identity before any downstream overwrite.
• Directory inventory, template comparison, log review, and output validation are not input preflight.
• The read-only verifier must not edit files, choose physical parameters, promote inputs, create run directories, prepare submission artifacts, or submit jobs.
• Actual job submission still needs explicit user submission authorization after preflight passes.
• Do not use BaTiO3 example values or electric-field gates to drive the Cr2O3 branch. Do not use Cr2O3 SLD.mode 1/2/3 handoff gates as the BaTiO3 electric-hysteresis checklist.
• Do not use Cr2O3 or BaTiO3 historical values as defaults for a generic/new-material branch. Example packages can only provide file-role orientation until current-material provenance, user-confirmed settings, and reference-backed exact writes exist.

Route To Reference When

• The user asks for a single MD.input field definition.
• The user asks about parameters such as MD.Delta_t, atom_Heff.MD_time, SLD.mode, LLG.method, LLG.damping, MD.damping, MD.temperature, MD.init_velocity_temp, MD.aft_step, MD.int_step, or MD.output_amp_lm.
• The user asks about BaTiO3 electric-field controls such as MD.E_type, MD.E_x, MD.E_y, MD.E_z, MD.E_omega, MD.E_phi, Field_for_Electrocaloric, local_mode.MD_mode_range, or atom_Heff.getP.
• The user asks about files such as amp_local_mode.in, local_mode_PM.dat, J_best.dat, Zeff.dat, elastic.dat, spin_strain.dat, cell.str, or unit_cell.str.
• The user asks whether a new-material package needs Zeff.dat, elastic.dat, spin_strain.dat, split mode files, inline mode blocks, or any other conditionally required file.
• The user asks about output files such as field.dat, P_abs.dat, temperature.dat, energy.dat, or PASP.used_info.
• A write depends on exact PASP field syntax, block row counts, defaults, file formats, numbering rules, or model-specific conditional dependencies.