Test Your Inductiva Setup

Before diving into tutorials and benchmarks, let's ensure that your Inductiva Python package is properly set up. To confirm everything is working as expected, simply run a quick NWChem simulation — it only takes a few seconds!

Step 1: Copy and Run the Code

To get started, copy the code below and paste it into a Python script.

When you run the script, all the necessary simulation artifacts and configuration files will be automatically downloaded to your computer. The NWChem simulation will then be sent to a cloud machine for execution.

"""NWChem example."""
import inductiva

# Allocate cloud machine on Google Cloud Platform
cloud_machine = inductiva.resources.MachineGroup( \
    provider="GCP",
    machine_type="c2d-highcpu-4",
    spot=True)

# Download the input files into a folder
input_dir = inductiva.utils.download_from_url(
    "https://storage.googleapis.com/inductiva-api-demo-files/"
    "nwchem-input-example.zip",
    unzip=True)

# Initialize the Simulator
nwchem = inductiva.simulators.NWChem( \
    version="7.2.3")

# Run simulation
task = nwchem.run( \
    input_dir=input_dir,
    sim_config_filename="h2o_sp_scf.nw",
    on=cloud_machine)

# Wait for the simulation to finish and download the results
task.wait()
cloud_machine.terminate()

task.download_outputs()

task.print_summary()

Step 2: Verify the Task Status

After the simulation completes, a task summary will be displayed in your terminal. If the task status shows Success, congratulations! You've successfully run an NWChem simulation.

You're ready to start running simulations seamlessly!

Need Help?

If you encounter any issues or need further assistance, don't hesitate to Contact Us. We're here to help!