.gitignore

# Ignore PDFs in docs folder
docs/*.pdf

# Ignore build artifacts
dist/
*.egg-info/
own_auto_tree.json

# Backup files
*.bak
*.bak_*

# Python cache / bytecode
__pycache__/
*.py[cod]
*$py.class

.venv/
delfin_venv.tar

# Local server config
pyproject_qmserver.toml

delfin/csp_tools/.build/

# Local QM tool bundle inside the package directory
# Keep scripts/docs in git, ignore only local installs and build artifacts.
delfin/qm_tools/bin/
delfin/qm_tools/build/
delfin/qm_tools/downloads/
delfin/qm_tools/logs/
delfin/qm_tools/.mamba_env/
delfin/qm_tools/share/
delfin/qm_tools/third_party/
delfin/qm_tools/HYPERPOLARIZABILITY_SETUP.txt

# Local runtime/build cache
.runtime_cache/

# Agent workspace (lives in ~/agent_workspace, not in repo)
agent_workspace/

# Environment files (API keys, secrets)
.env
.env.*

# User settings (may contain API keys)
.delfin_settings.json
*_settings.json

# Local Claude Code state (per-machine, not for the repo)
.claude/

# Local agent overlays — per-machine learned state must NEVER enter the repo.
# Canonical location is ~/.delfin/, but guard against accidental writes that
# resolve into the repo cwd (e.g. tests with custom paths).
delfin/agent/learned_profiles.local.json
delfin/agent/profile_playbooks.local.json
delfin/agent/*.local.json
.delfin/

# Solver run logs (large, regenerated per run)
censo.log
*.log

# Internal self-paced optimization loop work-queue — local only, not for the public repo
OPTIMIZATION_BACKLOG.md

# Run-output artifacts (move to quality_framework/results/ instead)
/reports/
/topology_summary.json
/all_metrics_*.json

# Iter-specific scripts (move to quality_framework/iter_history/<iter>/scripts/ instead)
/scripts/iter*_*.py
/scripts/iter*_*.sh

# Design docs / forensik reports — keep LOCAL in agent_workspace, NEVER in DELFIN repo
iters/

# === CCDC/CSD LICENSE GUARD (2026-06-09, erweitert 2026-06-15) ===
# CSD-daten sind lizenziert, dürfen NICHT in dieses public repo.
# Mechanische enforcement: scripts/license_guard.py + tests/test_license_guard.py
# + .git/hooks/pre-commit. Doku: LICENSE_GUARD.md.
paper_data/
**/ccdc_ref_xyz/
*.mol2
**/ccdc_validation.py
scripts/ccdc_exploit/
*ccdc*fragment*index*.json
*fragment_index_v*.json
**/CCDC_all/
# CCDC-derived fragment libraries / Mogul bounds (NIE shippen — agent_workspace only)
*.npz
*grip_lib*
*mogul_bounds*
*ccdc*fragment*
*ccdc*ref*
# Built fragment indexes (both COD + CCDC sind build-artefakte, nie ins repo)
*fragment_index*.sqlite
*fragment_index*.db

# Pipeline step outputs (SMILES -> xtb opt -> thermo) dropped into the repo
# root when tests run the workflow with a default cwd — never repo content.
/00_smiles/
/01_xtb_opt/
/02_xtb_thermo/