sjrl / QCSchema

A Schema for Quantum Chemistry

Home Page:http://molssi-qc-schema.readthedocs.io/en/latest/index.html#

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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

http://molssi-qc-schema.readthedocs.io/en/latest/index.html#

License:BSD 3-Clause "New" or "Revised" License


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