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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.

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A Schema for Quantum Chemistry

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  • Python 99.6%
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