langgraph
langchain
langchain-openai
langchain-ollama
langchain-anthropic
langchain-google-genai
langchain-groq
langchain-experimental
langchain-mcp-adapters
langgraph-prebuilt
pydantic
pandas==2.2.3
pubchempy==1.0.5
pyppeteer==2.0.0
numpy==2.2.6
numexpr==2.11.0
pytest==8.4.1
deepdiff==8.5.0
ase
rdkit
pymatgen
mace-torch
globus_sdk
streamlit==1.48.1
stmol==0.0.9
ipython-genutils==0.2.0
langsmith==0.3.45
rich==14.1.0
toml==0.10.2
mcp
fastmcp
pytest-asyncio
grandalf==0.8

[calculators]

[calculators:python_version < "3.13" or platform_system != "Darwin"]
tblite==0.5.0

[parsl]
parsl

[ui]
streamlit
stmol
ipython-genutils

[uma]
fairchem-core==2.3.0
e3nn>=0.5
