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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Torsiondrive procedure still uses `local_options` #408

Closed jthorton closed 11 months ago

jthorton commented 11 months ago

Describe the bug

The torsiondrive procedure still uses the old local_options argument when running individual optimzations this produces warnings even when the user correctly uses the task_config argument on the torsiondrive procedure.

To Reproduce

Run any torsiondrive using the task_config argument.

Expected behavior

Torsiondrive should internally use the task_config argument when running optimizations.

Additional context

loriab commented 11 months ago

closed by #410 I think