Getting Started

Installation

All dependencies are available on PyPI, so qm_atlas can be installed directly from GitHub. uv is the recommended installer:

git clone https://github.com/Novartis/qm-atlas.git
cd qm-atlas
uv sync

To install into an existing environment with pip:

pip install "qm_atlas @ git+https://github.com/Novartis/qm-atlas.git"

The documentation dependencies are available through the docs extra:

uv sync --extra docs        # with uv
pip install -e ".[docs]"    # with pip (editable clone)

Note

qm_atlas orchestrates external quantum-chemistry and cheminformatics programs (xTB, Turbomole, COSMOtherm, Jaguar, and various conformer generators). Before running real calculations you must tell qm_atlas which of these programs are available and how to invoke them. See Software Configuration.

Usage

qm_atlas can be used both from the command line and as a Python library:

• Command-Line Interface — the command-line interface, including the pipeline command and ready-to-run example workflows.

• API Reference — the Python API reference (curated highlights plus the full module reference).