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Quantum Chemistry I/O (qcio)

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Elegant and intuitive data structures for quantum chemistry, featuring seamless Jupyter Notebook visualizations, NIST/CODATA2022 core physical constants, and a Periodic Table.

Inspired by QCElemental. Built for consistency and rapid development.

qcio works in harmony with a suite of other quantum chemistry tools for fast, structured, and interoperable quantum chemistry.

The QC Suite of Programs

  • qcio - Elegant and intuitive data structures for quantum chemistry, featuring seamless Jupyter Notebook visualizations. Documentation
  • qcparse - A library for efficient parsing of quantum chemistry data into structured qcio objects.
  • qcop - A package for operating quantum chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
  • BigChem - A distributed application for running quantum chemistry calculations at scale across clusters of computers or the cloud. Bring multi-node scaling to your favorite quantum chemistry program.
  • ChemCloud - A web application and associated Python client for exposing a BigChem cluster securely over the internet.

Installation

For a minimal installation:

pip install qcio

To install all extra feature such as cheminformatics and visualization tools:

pip install qcio[all]

You may need to put '' around the brackets in some terminals

pip install 'qcio[all]'

Getting Started

Check out the API Documentation to understand how qcio works. Take a look at the Visualizations to see how easy it is to understand your results using qcio!