Installation¶

AtomQC targets Python ≥ 3.8 and builds on jarvis-tools and qiskit.

From PyPI¶

pip install atomqc

From source¶

git clone https://github.com/atomgptlab/atomqc.git
cd atomqc
pip install -e .

With conda (reproducible environment)¶

A pinned environment is provided in environment.yml:

conda env create -f environment.yml
conda activate my_atomqc

Core dependencies¶

jarvis-tools, qiskit, qiskit-aer, qiskit-algorithms, numpy, scipy, pandas, scikit-learn, matplotlib. For real IBM hardware also install qiskit-ibm-runtime.

Match the Qiskit version to the entry point

The Qiskit API has changed substantially over time. The example scripts in atomqc/scripts/ were written against the older qiskit.aqua API, while the modern solver path (jarvis.io.qiskit.inputs) and the AtomGPT web app use the qiskit>=2.0 / qiskit-algorithms primitives. Use a recent jarvis-tools (≥ 2026.6.12) with qiskit>=2.0 for the current code paths shown in the Quick start.

Verify the install¶

python -c "import qiskit, jarvis; print(qiskit.__version__, jarvis.__version__)"
pip install pytest
pytest atomqc/tests/

See Testing for what the test suite covers.