workflow-l6-ga-search

name	workflow-l6-ga-search
description	Guide PASP GA global structure search workflows.

Read ../../knowledge/workflows/l6_ga_search_state_machine.md first. Only read the relevant section of ../../knowledge/workflows/l6_ga_search.md after the current state and branch are known.

Use ../../knowledge/workflows/l6_ga_search_run_notes.md only for historical Lecture-6 example observations, output-family orientation, source-audit lessons, or identifying reference gaps. It cannot authorize current parameters, formal inputs, run derivation, plotting, post-GA optimization, 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 L6 GA settings STOP.
• S4 read-only input preflight STOP ON FAIL.
• S5 explicit submission authorization.
• S6 output validation STOP ON FAIL before low-energy handoff, post-GA optimization claims, plotting, symmetry reporting, or restart.

Responsibilities

• Identify the user's current GA search stage.
• Distinguish common branches such as plain random search, random space group, perturbation search, magnetic GA, restart, fixed / constrained cell, interface, parallel external evaluation, and output validation.
• Explain which input package, external evaluator files, run metadata, helper scripts, generated outputs, or output validation checks are needed next.
• When the user, Claude, or Codex is modifying current-stage inputs, identify the state and branch 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, conditional dependencies, or limitations to reference.
• Treat user authorization to use subagents as read-only fact-collection authorization only. It does not confirm GA settings and does not authorize submission.

Runtime Hard Rules

• Before promoting an L6 candidate package to formal input/, overwriting formal input, deriving runs/<run-id>/, creating or editing submit-ready helper 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_L6_GA_SETTINGS=true, READ_ONLY_SUBAGENT_PREFLIGHT_DONE=true, and STAGE_PREFLIGHT_PASS=true.
• Directory inventory, template comparison, log review, and output validation are not input preflight.
• Before reporting Saved_*.POS, low-energy summaries, post-GA optimized energies, symmetry labels, or restart artifacts as usable, run output validation through ../pasp-verifier/skill.md with mode: output-validation.
• 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 Lecture-6 example values as defaults for a current material. Example packages provide file-role orientation only until current-material provenance, user-confirmed settings, and reference-backed exact writes exist.

Route To Reference When

• The user asks for a single GA field definition.
• The user asks about parameters such as Model, GA.population_size, GA.max_generation, save_str.nsave_str, GA.Pher, GA.Pmut, GA.perturbation, GA.parallel, GA.VASPCMD, rmax_cut, str.init_sym, GA.symmetrize_str, GA.gen_ran_str_sym, GA.spg_front, GA.spg_rear, GA.magnetic, GA.random_magnetic, GA.lAFM_GA, GA.lmut_mag_GA, GA.flip_spin_rate, GA.ldiff_str_with_mag_GA, GA.lread_OUTCAR_mag, GA.fixlattice, GA.fix_cell, GA.biaxial_strain, or GA.lat_fix_2D_Ang.
• The user asks for exact formats of PASP.input, %include, %block, seed.in, cell.str, unit_cell.str, SuperCell, Z_values, or Spin_values.
• The user asks whether a branch needs an external evaluator helper, run_pvasp.sh, GA.VASPCMD, MAGMOM_*, OUTCAR, strs_saved.dat, restart artifacts, interface surfaces, or any other conditionally required file.
• A write depends on exact PASP field syntax, block row counts, defaults, file formats, numbering rules, model-specific output files, or setting-dependent dependencies.