Installation

atomate2-turbomole is a Python 3.9+ library and can be installed using pip:

pip install atomate2-turbomole

or, for the development version:

pip install git+https://github.com/Matgenix/atomate2-turbomole.git

In order to execute atomate2-turbomole workflows, you should also use a workflow manager. The simplest one, which should only be used for testing/trying purposes, is the local manager (i.e. ´run_locally´, see jobflow tutorials) included within jobflow. For production runs, we recommend using jobflow-remote, which provides an extensive list of features for managing, checking, submitting, restarting, … your workflows.