# CI-specific requirements for building and testing PandaDock
# These are minimal dependencies needed for CI/CD pipeline

# Build system requirements
setuptools>=61.0
wheel
build
twine

# Core testing dependencies
pytest>=7.0.0
pytest-cov>=4.0.0
pytest-xdist>=3.0.0
pytest-mock>=3.8.0
coverage[toml]>=6.0.0

# Core runtime dependencies (minimal for CI)
numpy>=1.21.0
scipy>=1.7.0
pandas>=1.3.0
scikit-learn>=1.0.0
matplotlib>=3.5.0
pyyaml>=5.4.0
click>=8.0.0
tqdm>=4.62.0
psutil>=5.8.0
requests>=2.25.0
h5py>=3.1.0
joblib>=1.1.0

# Code quality tools
black>=22.0.0
ruff>=0.1.0
mypy>=1.0.0

# Documentation (minimal for CI builds)
sphinx>=5.0.0

# Optional dependencies that are safe for CI
plotly>=5.0.0
seaborn>=0.11.0

# Avoid problematic packages in CI:
# - rdkit (complex build requirements)
# - torch (large download, not needed for basic CI)
# - openmm (complex dependencies)
# - cupy (GPU requirements)
# - pymol (display requirements)

# Note: Full dependencies are tested in separate CI jobs
# that specifically handle complex scientific packages