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Dependencies
- ase
- deepdiff ==8.5.0
- fastmcp
- globus-sdk
- grandalf ==0.8
- ipython-genutils ==0.2.0
- langchain
- langchain-anthropic
- langchain-experimental
- langchain-google-genai
- langchain-groq
- langchain-mcp-adapters
- langchain-ollama
- langchain-openai
- langgraph ==0.4.7
- langgraph-checkpoint ==2.1.0
- langgraph-prebuilt ==0.5.2
- langgraph-sdk ==0.1.72
- langsmith ==0.3.45
- mace-torch
- mcp
- numexpr ==2.11.0
- numpy ==2.2.6
- pandas ==2.2.3
- pubchempy ==1.0.5
- pydantic
- pymatgen
- pyppeteer ==2.0.0
- pytest ==8.4.1
- pytest-asyncio
- rdkit
- rich ==14.1.0
- stmol ==0.0.9
- streamlit ==1.48.1
- toml ==0.10.2
14 optional dependencies
-
e3nn>=0.5[uma]extra == "uma"
-
fairchem-core==2.3.0[uma]extra == "uma"
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faiss-cpu>=1.7.4[rag]extra == "rag"
-
ipython-genutils[ui]extra == "ui"
-
langchain-huggingface[rag]extra == "rag"
-
langchain-text-splitters[rag]extra == "rag"
-
mp-api[xanes]python_version >= "3.11" and extra == "xanes"
-
parsl[xanes]extra == "xanes"
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parsl[parsl]extra == "parsl"
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pymupdf>=1.24.0[rag]extra == "rag"
-
sentence-transformers>=2.2.2[rag]extra == "rag"
-
stmol[ui]extra == "ui"
-
streamlit[ui]extra == "ui"
-
tblite==0.4.0[calculators](python_version < "3.13" or platform_system != "Darwin") and extra == "calculators"