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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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update torsiondrive to use task config #410

Closed jthorton closed 11 months ago

jthorton commented 11 months ago

Description

This PR updates the torsiondrive procedure to use the new task_config argument which will stop warnings when running torsiondrives, see #408.

Changelog description

The torsiondrive procedure now uses task_config internally.

Status

codecov[bot] commented 11 months ago

Codecov Report

Merging #410 (e3db5ed) into master (1822ea4) will increase coverage by 22.61%. The diff coverage is n/a.

Additional details and impacted files