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Author:
Feng Xu Yang
Summary:
Autonomous agentic system for atomistic computational chemistry research
Latest version:
0.4.0
Required dependencies:
ase
|
beautifulsoup4
|
chromadb
|
ddgs
|
google-genai
|
langchain
|
langchain-anthropic
|
langchain-chroma
|
langchain-community
|
langchain-google-genai
|
langchain-huggingface
|
langchain-openai
|
langchain-text-splitters
|
langchain-xai
|
langgraph
|
langgraph-checkpoint-sqlite
|
lxml
|
mace-torch
|
matplotlib
|
mp-api
|
numpy
|
pandas
|
psutil
|
pymatgen
|
pypdf
|
pysocks
|
python-dotenv
|
rdkit
|
requests
|
scikit-learn
|
seaborn
|
sentence-transformers
Optional dependencies:
build
|
pytest
|
twine
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