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MolSSI / QCSchema

A Schema for Quantum Chemistry
http://molssi-qc-schema.readthedocs.io/en/latest/index.html#
BSD 3-Clause "New" or "Revised" License
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quantum-chemistry schema

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QCSchema

Build Status Language grade: Python Documentation Status

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.