Adam Grofe
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Adam Grofe
This branch represents the [Chronus Quantum](https://urania.chem.washington.edu/chronusq/chronusq_public/-/wikis/Home?version_id=d82ae91a699ceff9f4fc75202b5ae221584adfef) AutoCAS interface that was used for the [AutoRXN paper](https://arxiv.org/abs/2211.14688). Overall, this branch implements an interface to Chronus Quantum for the calculation of both the...
This PR is to lay the foundation for the batching feature where we provide convenience functions for users to provide a list of xyz files and then the SDK converts...