__pycache__
.env
.venv
# scripts/platforms/aspire2a/build_venv.sh builds beside the live venv and keeps the old one
.venv.build-*
.venv.previous-*
# Claude Code's own worktrees (claude --worktree)
/.claude/worktrees/
.uv-cache
# Generated by scripts/platforms/{aspire2a/build_singularity_venv,iapetus/build_venv}.sh
.venv-requirements.txt
.venv-requirements.no-torch.txt
# ...and by scripts/platforms/aspire2a/protocol_relax.pbs, for the `relax` extra
.venv-requirements.relax.txt
.venv-requirements.relax.no-torch.txt
# ...and by the single-pin upgrade in docs/platforms/aspire2a/environment.md
.venv-requirements.pyxtal.txt
wandb
checkpoints
*.pkl.gz
cache
pytorch
runs
log
logs
catboost_info
rolos_workflow_data
generated/
!generated/datasets.yaml
generated/WyckoffTransformer_mp_20_CHGNet_relax_fix-symmetry_vs_removal
generated/WyckoffTransformer_mp_20_CHGNet_relax_no_symmetry
generated/WyckoffTransformer_mp_20_DiffCSPPP_tol0.1_nosymconstrain
generated/WyckoffTransformer_mp_20_DiffCSPPP_tol0.1_CHGNet_fixed
generated/crystalformer_mp20_CHGNet_fix_release
generated/DiffCSP_mp_20_fixed_symmetry
generated/FlowMM-relaxed
generated/FlowMM
generated/WyCryst_mp20
generated/mp20_test_CHGNnet_fixed_symmetry
DiffCSP++_mp20_two_step_symmetry
data/2023-02-07-mp-computed-structure-entries.json.gz
generated/jd66k0gx.csv.gz
generated/jd66k0gx.pt
generated/CIF-FMT-10000_miad-s333-mp20.csv
generated/CIF-FMT-10000_miad-s333-no-prerelax-mp20.csv
generated/CIF-FMT-10000_original-wyformer-mp20.csv
generated/MiAD-1_9218.csv.gz
generated/WyckoffTransformer_mp_20.diffcsp-pp-10k.json.gz
generated/WyFormer-1-MP GGA relax 1.csv.gz
generated/WyFormer-1-MP GGA static.csv.gz
generated/WyFormer-DiffCSP++-10k.csv.gz
generated/WyFormer-GGA-relax-1.csv.gz
research_notebooks/dft_pass_1_missing.csv.gz
research_notebooks/miad_pass_1_missing.csv.gz
generated.bak
generated_public
generated.tar.gz
generated_public.tar.gz
/uv.toml
# A symlink to docs/platforms/<platform>/agent_brief.md, made per checkout by
# scripts/platforms/link_agent_brief.sh. Anchored: the name is Claude Code's.
/CLAUDE.local.md
dist/
relax/
mp_20_test.json.gz
*.log
# BAWL novelty reference copied from LeMat-GenBench (272 MB); see
# wyckoff_transformer.evaluation.bawl_reference
data/unique_fingerprints.parquet
cache/bawl_reference.pkl.gz
cache/lemat_bulk_ehull/gene_fingerprints.pkl.gz
generated/protocol_smoke/
.cache/

# Resolved against whichever uv.toml is active, and uv.toml is itself untracked: the
# lock hard-codes the local wheel registry (/mnt/hdd/torch_wheels/) on this box, which
# the CPU setup in scripts/platforms/cpu/uv.toml cannot fetch. A committed lock is wrong for every
# machine but the one that wrote it. Removed twice before (72248e9, and this); it came
# back both times because nothing was ignoring it. Do not drop this line.
uv.lock
docs/2511.05178v1.pdf
*.pdf
artifacts/
