# Python-generated files
__pycache__/
build/
dist/
wheels/
*.egg-info
._dbindex_/

.venv/
.env

# DFT workflow build artifacts (generated by generate_structures.py /
# setup_jobs.py / the agent's tools, not source)
**/calculations/
**/structures/
*.cif
pw.in
bands.in
bands_post.in
submit.sh
*.pwi
CRASH

# pseudopotentials downloaded by the get_pseudopotential tool. Reference
# pseudopotentials committed under template/ dirs are kept.
*.upf
*.UPF
!**/template/*.upf
!**/template/*.UPF

# documentation retrieval index (built by scripts/build_doc_index.py)
/retrieval_index/

/sandbox/test/test_si
**/.ipynb_checkpoints/
.ipynb_checkpoints/
*checkpoint*

/sandbox/test2/
config.yaml
dist/
sandbox/package_runs/

# default DFTAgent work_root (./chem_llm_runs/<compound>)
/chem_llm_runs/
