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pyiron-runner committed Nov 20, 2023
1 parent dcd948b commit d392890
Showing 1 changed file with 5 additions and 3 deletions.
8 changes: 5 additions & 3 deletions pyiron_workflow/atomistics_library/macronodes.py
Original file line number Diff line number Diff line change
Expand Up @@ -10,19 +10,20 @@


def atomistics_meta_macro(task_generator_node_class, macro_name) -> type[Macro]:

def generic_macro(wf: Macro) -> None:
wf.tasks = task_generator_node_class()
wf.structures = generate_structures(instance=wf.tasks)
wf.calc = calc_with_calculator(task_dict=wf.structures)
wf.fit = analyse_structures(instance=wf.tasks, output_dict=wf.calc)
inputs_map = {
# Dynamically expose _all_ task generator input directly on the macro
"tasks__" + s: s for s in wf.tasks.inputs.labels
"tasks__" + s: s
for s in wf.tasks.inputs.labels
}
inputs_map["calc__calculator"] = "calculator"
wf.inputs_map = inputs_map
wf.outputs_map = {"fit__result_dict": "result_dict"}

generic_macro.__name__ = macro_name

return macro_node()(generic_macro)
Expand All @@ -34,7 +35,8 @@ def generic_macro(wf: Macro) -> None:


energy_volume_curve = atomistics_meta_macro(
get_evcurve_task_generator, "energy_volume_curve",
get_evcurve_task_generator,
"energy_volume_curve",
)

phonons = atomistics_meta_macro(get_phonons_task_generator, "phonons")
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