requirements.txt

# Core
numpy>=1.24.0
scipy>=1.10.0
pymatgen>=2024.0.0
ase>=3.22.0
spglib>=2.5.0

# ML (for training baselines)
torch>=2.0.0
scikit-learn>=1.2.0

# Visualization (examples)
matplotlib>=3.7.0

# Tests
pytest>=7.0.0