/QCSchema

A Schema for Quantum Chemistry

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

QCSchema

A Key-Value/Array Schema for Quantum Chemistry

The purpose of this schema is to provide API like access to pre-existing quantum chemistry packages to enable more complex workflows. The core of this is to avoid parsing ASCII-based output files and place output variables, vectors, matrices in a consistent format that can be easily parsed.

Please see the website for the current specification.