Installation

Note

ChemGraph requires Python 3.10+.

Install from PyPI (recommended)

pip install chemgraphagent

Default installation does not require tblite.

To include optional calculator extras (including tblite):

pip install "chemgraphagent[calculators]"

Warning

On platforms without a prebuilt tblite wheel, installing calculators may require a local Fortran toolchain.

Install from source

pip/venv

git clone https://github.com/argonne-lcf/ChemGraph
cd ChemGraph
python -m venv chemgraph-env
source chemgraph-env/bin/activate  # Windows: .\chemgraph-env\Scripts\activate
pip install -e .

conda

git clone --depth 1 https://github.com/argonne-lcf/ChemGraph
cd ChemGraph
conda env create -f environment.yml
conda activate chemgraph

uv

git clone https://github.com/argonne-lcf/ChemGraph
cd ChemGraph
uv venv --python 3.11 chemgraph-env
source chemgraph-env/bin/activate  # Windows: .\chemgraph-env\Scripts\activate
uv pip install -e .

Optional UMA install

uma and mace-torch can conflict through different e3nn requirements. Use separate environments if you need both MACE and UMA.

PyPI attempt:

pip install "chemgraphagent[uma]"

From source:

pip install -e ".[uma]"

If resolution fails, install UMA in a separate environment dedicated to UMA workflows.