matta-research-group / QCflow

Workflow tools for high-throughput QC calculations
https://matta-research-group.github.io/QCflow/
MIT License
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New run_opt_neutral function #11

Closed TristanSJones closed 9 months ago

TristanSJones commented 1 year ago

https://github.com/matta-research-group/auto_workflow/blob/b2825f30424edf3f85d70397308c5a926d252b54/torsion.py#L7