def get_sub_workchain_builder(self, scale_factor, reference_workchain=None):
"""Return the builder for the relax workchain."""
structure = scale_structure(self.inputs.structure, scale_factor)
process_class = WorkflowFactory(self.inputs.sub_process_class)
builder = process_class.get_input_generator().get_builder(
structure,
reference_workchain=reference_workchain,
**self.inputs.generator_inputs
)
builder._update(**self.inputs.get('sub_process', {})) # pylint: disable=protected-access
return builder, structure
def get_sub_workchain_builder(self, distance, reference_workchain=None):
"""Return the builder for the relax workchain."""
molecule = set_distance(self.inputs.molecule, distance)
process_class = WorkflowFactory(self.inputs.sub_process_class)
builder = process_class.get_input_generator().get_builder(
molecule,
reference_workchain=reference_workchain,
**self.inputs.generator_inputs
)
builder._update(**self.inputs.get('sub_process', {})) # pylint: disable=protected-access
distance_node = molecule.creator.inputs.distance
return builder, distance_node
def validate_inputs(value, _):
"""Validate the entire input namespace."""
if 'scale_factors' not in value:
if 'scale_count' not in value or 'scale_increment' not in value:
return 'neither `scale_factors` nor the pair of `scale_count` and `scale_increment` were defined.'
# Validate that the provided ``generator_inputs`` are valid for the associated input generator.
process_class = WorkflowFactory(value['sub_process_class'])
generator = process_class.get_input_generator()
try:
generator.get_builder(structure=value['structure'],
**value['generator_inputs'])
except Exception as exc: # pylint: disable=broad-except
return f'`{generator.__class__.__name__}.get_builder()` fails for the provided `generator_inputs`: {exc}'
def validate_inputs(value, _):
"""Validate the entire input namespace."""
if 'distances' not in value:
if any(key not in value
for key in ['distances_count', 'distance_min', 'distance_max']):
return 'neither `distances` nor the `distances_count`, `distance_min`, and `distance_max` set were defined.'
if value['distance_min'] >= value['distance_max']:
return '`distance_min` must be smaller than `distance_max`'
# Validate that the provided ``generator_inputs`` are valid for the associated input generator.
process_class = WorkflowFactory(value['sub_process_class'])
generator = process_class.get_input_generator()
try:
generator.get_builder(structure=value['molecule'],
**value['generator_inputs'])
except Exception as exc: # pylint: disable=broad-except
return f'`{generator.__class__.__name__}.get_builder()` fails for the provided `generator_inputs`: {exc}'
