def _generate_eos_node(include_magnetization=True):
from aiida.common import LinkType
from aiida.orm import Float, WorkflowNode
node = WorkflowNode(
process_type='aiida.workflows:common_workflows.eos').store()
for index in range(5):
structure = generate_structure().store()
energy = Float(index).store()
structure.add_incoming(node,
link_type=LinkType.RETURN,
link_label=f'structures__{index}')
energy.add_incoming(node,
link_type=LinkType.RETURN,
link_label=f'total_energies__{index}')
if include_magnetization:
magnetization = Float(index).store()
magnetization.add_incoming(
node,
link_type=LinkType.RETURN,
link_label=f'total_magnetizations__{index}')
return node
def _generate_dissociation_curve_node(include_magnetization=True):
from aiida.common import LinkType
from aiida.orm import Float, WorkflowNode
node = WorkflowNode(process_type='aiida.workflows:common_workflows.dissociation_curve').store()
for index in range(5):
distance = Float(index / 10).store()
energy = Float(index).store()
distance.add_incoming(node, link_type=LinkType.RETURN, link_label=f'distances__{index}')
energy.add_incoming(node, link_type=LinkType.RETURN, link_label=f'total_energies__{index}')
if include_magnetization:
magnetization = Float(index).store()
magnetization.add_incoming(node, link_type=LinkType.RETURN, link_label=f'total_magnetizations__{index}')
return node
def _generate_dissociation_curve_node(include_magnetization=True, include_energy=True):
from aiida.common import LinkType
from aiida.orm import Float, WorkflowNode
node = WorkflowNode(process_type='aiida.workflows:common_workflows.dissociation_curve').store()
for index in range(5):
distance = Float(index / 10).store()
distance.add_incoming(node, link_type=LinkType.RETURN, link_label=f'distances__{index}')
# `include_energy` can be set to False to test cases with missing outputs
if include_energy:
energy = Float(index).store()
energy.add_incoming(node, link_type=LinkType.RETURN, link_label=f'total_energies__{index}')
if include_magnetization:
magnetization = Float(index).store()
magnetization.add_incoming(node, link_type=LinkType.RETURN, link_label=f'total_magnetizations__{index}')
node.set_exit_status(0)
return node
