Introduction

atomate2-turbomole is a free, open-source add-on to atomate2, providing workflows for Turbomole using jobflow. In order to use atomate2-turbomole, you must have a Turbomole license (see here).

atomate2-turbomole’s functionalities are very similar to those in atomate2. Jobs and Flows are generated using Makers. These Makers are serializable, and can thus be easily stored in a file or a database, providing full reproducibility of simulations.

Similarly to atomate2, inputs are generated by pre-defined, customizable input set generators whose back-end is based on the turbomoleio package. Outputs are well-defined pydantic schemas based on emmet and adhere to the same structure as those found in atomate2.