FICHA · AUR

python-qcengine

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry

  • Quantum chemistry executor
  • LIBRARY
  • Dependency only
official+codex · reviewed · Jun 3, 2026 description in en

Description

Coordinates quantum chemistry calculations across supported engines with standardized QCSchema inputs and outputs. Researchers can submit molecular jobs, normalize results, and connect different chemistry programs in reproducible workflows. It is used from scripts and scientific pipelines rather than as a graphical application.

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