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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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FIX: berny should respect the task_config #403

Closed q-posev closed 1 year ago

q-posev commented 1 year ago

Description

As explained in #402, berny optimizer did not respect the task_config options. This PR should fix that.

Changelog description

Fix berny optimizer to respect the task_config options

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #403 (27b9652) into master (3f69fad) will increase coverage by 0.01%. The diff coverage is 100.00%.

Additional details and impacted files