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Dependencies
- ase >=3.22.0
- asyncio >=3.4.3
- click >=8.1.0
- fastapi >=0.104.0
- fastmcp >=0.5.0
- gitpython >=3.1.0
- httpx >=0.24.0
- mace-torch >=0.3.4
- numpy >=1.24.0
- openai >=1.0.0
- openai-agents >=0.0.16
- pandas >=2.0.0
- prompt-toolkit >=3.0.0
- pydantic >=2.0.0
- pymatgen >=2024.1.0
- python-dotenv >=1.0.0
- pyyaml >=6.0.0
- rdkit >=2023.9.1
- rich >=13.0.0
- scipy >=1.11.0
- smact >=2.7.0
- starlette >=0.27.0
- toml >=0.10.0
- torch >=2.0.0
- typing-extensions >=4.5.0
- uvicorn >=0.23.0
- websockets >=11.0.0
29 optional dependencies
- black[dev]
- crystalyse-ai[all]
- isort[dev]
- kaleido[visualization]
- matminer[materials]
- matplotlib[visualization]
- mkdocs[docs]
- mkdocs-jupyter[docs]
- mkdocs-material[docs]
- mkdocstrings[docs]
- mp-api[materials]
- mypy[dev]
- pennylane[quantum]
- plotly[visualization]
- pre-commit[dev]
- py3dmol[visualization]
- pymatgen[materials]
- pymatviz[visualization]
- pyscf[quantum]
- pytest[dev]
- pytest-asyncio[dev]
- pytest-cov[dev]
- pytest-mock[dev]
- qiskit-nature[quantum]
- ruff[dev]
- scikit-learn[ml]
- seaborn[visualization]
- torch[ml]
- transformers[ml]