MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

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

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Closed robertodr closed 1 year ago

robertodr commented 1 year ago

Description

The harness saves the parallel set up for the MRChem calculation in the provenance dictionary.

The MRChem harness saves more detailed info about the parallel set up in the provenance dictionary of the output.

codecov[bot] commented 1 year ago

Merging #388 (7830e49) into master (c68b547) will increase coverage by 4.35%. The diff coverage is 100.00%.

Additional details and impacted files