openai>=1.0.0
openai-agents>=0.0.16
rdkit>=2023.9.1
pymatgen>=2024.1.0
ase>=3.22.0
smact>=2.7.0
torch>=2.0.0
mace-torch>=0.3.4
gitpython>=3.1.0
fastmcp>=0.5.0
numpy>=1.24.0
pandas>=2.0.0
scipy>=1.11.0
typing-extensions>=4.5.0
pydantic>=2.0.0
click>=8.1.0
rich>=13.0.0
prompt-toolkit>=3.0.0
asyncio>=3.4.3
httpx>=0.24.0
websockets>=11.0.0
PyYAML>=6.0.0
toml>=0.10.0
python-dotenv>=1.0.0
uvicorn>=0.23.0
fastapi>=0.104.0
starlette>=0.27.0

[all]
crystalyse-ai[materials,ml,quantum,visualization]

[dev]
pytest>=7.0.0
pytest-asyncio>=0.21.0
pytest-cov>=4.0.0
pytest-mock>=3.11.0
ruff>=0.1.0
mypy>=1.0.0
black>=23.0.0
isort>=5.12.0
pre-commit>=3.0.0

[docs]
mkdocs>=1.5.0
mkdocs-material>=9.0.0
mkdocstrings[python]>=0.24.0
mkdocs-jupyter>=0.24.0

[materials]
pymatgen>=2024.1.0
matminer>=0.9.0
mp-api>=0.41.0

[ml]
scikit-learn>=1.3.0
torch>=2.0.0
transformers>=4.30.0

[quantum]
pyscf>=2.3.0
qiskit-nature>=0.7.0
pennylane>=0.32.0

[visualization]
matplotlib>=3.7.0
plotly>=5.18.0
py3Dmol>=2.0.4
kaleido>=0.2.1
pymatviz>=0.8.5
seaborn>=0.12.0
