Quickstart

After completing the Installation, it is possible to start executing Turbomole workflows.

Create and run a Turbomole Flow

To create a Flow with atomate2-turbomole, the first step is to instantiate the ´Maker´ used to generate the flows. This maker is then used to generate a Flow for a given molecule. The Flow can then be executed using, e.g., the local manager. Below is an example for a jobex (i.e. relaxation) calculation for the H_2 molecule:

from jobflow import run_locally
from pymatgen.core.structure import Molecule

from atomate2.turbomole.flows.core import JobexFlowMaker

# Create a simple molecule
h2_mlc = Molecule(species=["H", "H"], coords=[[0.0, 0.0, -0.7], [0.0, 0.0, 0.7]])

# Create a maker for ridft calculations
maker = JobexFlowMaker.ridft()

# Generate the flow
flow = maker.make(h2_mlc)

# Run the flow with the "local manager"
# Results won't be stored in a database with run_locally
output = run_locally(flow=flow, create_folders=True)
print(output)

Note that this is only an example for testing and that for production runs, we strongly advise to install and use jobflow-remote.