qm_atlas

qm_atlas is a toolkit for automated quantum-chemistry workflows in small-molecule drug discovery: conformer generation, quantum-mechanical property calculations, and COSMO-RS-based thermodynamic predictions.

It can be used in two complementary ways:

  • A flexible command-line interface. The CLI exposes every calculation step as a subcommand and provides a single pipeline entry point that chains these steps into complex, multi-step calculations that are fully described in a .yaml configuration file. See Command-Line Interface.

  • A Python API. The same functionality is available programmatically. The API lets you drive external software through thin wrappers, run individual calculation steps (tasks) with interchangeable backends, and combine those steps into higher-level workflows. See the API Reference.

Note

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

Where to go next

Contents:

Indices and tables