Metadata-Version: 2.4
Name: chemgraphagent
Version: 0.3.4
Summary: A computational chemistry agent for molecular simulation tasks.
Author-email: Thang Pham <tpham@anl.gov>, Murat Keçeli <keceli@anl.gov>, Aditya Tanikanti <atanikanti@anl.gov>
Project-URL: Homepage, https://github.com/argonne-lcf/ChemGraph
Project-URL: Repository, https://github.com/argonne-lcf/ChemGraph
Requires-Python: >=3.10
License-File: LICENSE
Requires-Dist: langgraph
Requires-Dist: langchain
Requires-Dist: langchain-openai
Requires-Dist: langchain-ollama
Requires-Dist: langchain-anthropic
Requires-Dist: langchain-google-genai
Requires-Dist: langchain-groq
Requires-Dist: langchain-experimental
Requires-Dist: langchain-mcp-adapters
Requires-Dist: langgraph-prebuilt
Requires-Dist: pydantic
Requires-Dist: pandas==2.2.3
Requires-Dist: pubchempy==1.0.5
Requires-Dist: pyppeteer==2.0.0
Requires-Dist: numpy==2.2.6
Requires-Dist: numexpr==2.11.0
Requires-Dist: pytest==8.4.1
Requires-Dist: deepdiff==8.5.0
Requires-Dist: ase
Requires-Dist: rdkit
Requires-Dist: pymatgen
Requires-Dist: mace-torch
Requires-Dist: globus_sdk
Requires-Dist: streamlit==1.48.1
Requires-Dist: stmol==0.0.9
Requires-Dist: ipython-genutils==0.2.0
Requires-Dist: langsmith==0.3.45
Requires-Dist: rich==14.1.0
Requires-Dist: toml==0.10.2
Requires-Dist: mcp
Requires-Dist: fastmcp
Requires-Dist: pytest-asyncio
Requires-Dist: grandalf==0.8
Provides-Extra: calculators
Requires-Dist: tblite==0.5.0; (python_version < "3.13" or platform_system != "Darwin") and extra == "calculators"
Provides-Extra: uma
Requires-Dist: fairchem-core==2.3.0; extra == "uma"
Requires-Dist: e3nn>=0.5; extra == "uma"
Provides-Extra: ui
Requires-Dist: streamlit; extra == "ui"
Requires-Dist: stmol; extra == "ui"
Requires-Dist: ipython-genutils; extra == "ui"
Provides-Extra: parsl
Requires-Dist: parsl; extra == "parsl"
Dynamic: license-file
