Run with error handling

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Run with error handling#

The PwBaseWorkChain is a simple wrapper workflow that runs the pw.x code of Quantum ESPRESSO and automatically deals with known errors.

Basic Example#

from ase.build import bulk
from aiida import orm, engine, load_profile
from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain

load_profile()

code = orm.load_code('pw@localhost')
structure = orm.StructureData(ase=bulk('Si', 'diamond', 5.4))

builder = PwBaseWorkChain.get_builder_from_protocol(
    code=code,
    structure=structure,
    protocol='fast'
)

workchain_node = engine.submit(builder)

Once the workflow has completed, you can check the outputs. For example the output_parameters has the energy of the system (in eV):

workchain_node.outputs.output_parameters['energy']
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