AutomaticMolCraft/.gitignore at main · lcmd-epfl/AutomaticMolCraft · GitHub

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# ---------------------------------------------------------------------------
# Secrets and local configuration
# ---------------------------------------------------------------------------
# .env.example is the committed template and stays tracked — the patterns below
# deliberately do not match it.
.env
.env.local
.env.*.local
**/.env
**/.env.local
**/.env.*.local

# Local predict base config. The backend falls back to its built-in defaults
# when this is absent (_default_predict_config in backend/main.py).
/predict.yaml

# ---------------------------------------------------------------------------
# Runtime data written at the repository root
# ---------------------------------------------------------------------------
# Defaults for the MOLCRAFT_* env vars; see docs/installation.md step 5.
/data/
/models/
/outputs/
/generated/
/analysis_jobs/
/training_outputs/
/presets/
/xyz/

# ---------------------------------------------------------------------------
# Python
# ---------------------------------------------------------------------------
__pycache__/
*.py[cod]
*.egg-info/
.venv/
venv/
env/
.pytest_cache/
.mypy_cache/
.ruff_cache/
.ipynb_checkpoints/

# ---------------------------------------------------------------------------
# Node / frontend build artifacts
# ---------------------------------------------------------------------------
node_modules/
dist/
.vite/
*.tsbuildinfo
npm-debug.log*
yarn-error.log*

# ---------------------------------------------------------------------------
# Databases, checkpoints and other binaries
# ---------------------------------------------------------------------------
# Covers backend/training_jobs.db and any ASE .db dropped into the tree. To
# commit a small fixture anyway, force it: git add -f path/to.db
*.db
*.db-journal
*.ckpt
*.pt
*.pth
*.pkl
*.npy
*.npz
*.mol

# Root-level papers and scratch notes. Scoped to the root so docs/ can carry a
# PDF if one is ever needed.
/*.pdf

# ---------------------------------------------------------------------------
# Docs build
# ---------------------------------------------------------------------------
/site/
docs.zip

# ---------------------------------------------------------------------------
# Assistant, editor and OS noise
# ---------------------------------------------------------------------------
.claude/
.codex/
.agents/
AGENTS.md
CLAUDE.md
.idea/
.vscode/
*.swp
*.swo
.DS_Store
Thumbs.db
core
core.*