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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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NWChem: Add ability to turn off autoz #263

Closed WardLT closed 4 years ago

WardLT commented 4 years ago

Description

NWChem's autoz function generates a Z matrix and is known to have issues with large molecules. This PR adds an option to allow QCEngine to run NWChem with autoz turned off.

Changelog description

Added option for disabling autoz in NWChem

Status

codecov[bot] commented 4 years ago

Codecov Report

Merging #263 into master will increase coverage by 4.92%. The diff coverage is 100.00%.