A platform for compute, managing, compiling, and sharing large amounts of quantum chemistry data

QCArchive is a platform that makes running large numbers of quantum chemistry calculations in a robust and scalable manner accessible to computational chemists. QCArchive is designed to handle thousands to millions of computations, storing them in a database for later sharing, retrieval and analysis, or export.

Full documentation available here

To install these packages with pip directly from this git repository,

pip install ./qcportal ./qcfractal ./qcfractalcompute ./qcarchivetesting

or, for a developer (editable) install,

pip install -e ./qcportal -e ./qcfractal -e ./qcfractalcompute -e ./qcarchivetesting

This repository follows a monorepo layout. That is, this single repository contains several different python packages, each with its own setup information (pyproject.toml).

• qcfractal - The main QCFractal server (database and web API)
• qcportal - Python client for interacting with the server
• qcfractalcompute - Workers that are deployed to run computations
• qcarchivetesting - Helpers and pytest harnesses for testing QCArchive components

The reason for this is that at this stage, these components are very dependent on each other, and change one often requires changing others. This layout allows for that, while also being able to create/distribute separate python packages (that is, qcportal can be packaged separately and uploaded to PyPI or conda-forge).

BSD-3C. See the License File for more information.