# Core dependencies for catalyst discovery pipeline

# Data handling
numpy>=1.21.0
pandas>=1.3.0
pyyaml>=5.4.0

# Materials science
pymatgen>=2022.0.0
ase>=3.22.0
mp-api>=0.30.0

# Machine learning
scikit-learn>=1.0.0
sentence-transformers>=2.2.0
faiss-cpu>=1.7.0

# Visualization
matplotlib>=3.4.0

# API and web
requests>=2.26.0
openai>=0.27.0

# Utilities
tqdm>=4.62.0

# Optional for DFT
# gpaw>=22.0.0  # Uncomment if using GPAW calculator