Adding python files used for being able to enter debugger. Remove once everything works.

Author: GeigerJ2

python_files/aiida_to_jobflow_qe.py

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+# %%
+from python_workflow_definition.aiida import write_workflow_json, construct_wg_qe
+from python_workflow_definition.jobflow import load_workflow_json
+from jobflow.managers.local import run_locally
+
+from aiida import load_profile
+load_profile()
+
+workflow_json_filename =  "workflow_qe_aiida.json"
+
+from aiida_workgraph import WorkGraph, task
+from typing import Any
+
+from python_workflow_definition.shared import get_dict
+from python_workflow_definition.shared import get_list
+from quantum_espresso_workflow import generate_structures as _generate_structures
+from quantum_espresso_workflow import get_bulk_structure as _get_bulk_structure
+from quantum_espresso_workflow import calculate_qe as _calculate_qe
+from quantum_espresso_workflow import plot_energy_volume_curve as _plot_energy_volume_curve
+
+from python_workflow_definition.aiida import pickle_node, construct_wg_qe
+
+load_profile()
+
+get_bulk_structure = task.pythonjob(outputs=['structure'])(_get_bulk_structure)
+generate_structures = task.pythonjob()(_generate_structures)
+calculate_qe = task.pythonjob(outputs=["energy", "volume", "structure"])(
+    _calculate_qe
+)
+plot_energy_volume_curve= task.pythonjob()(_plot_energy_volume_curve)
+
+strain_lst = [0.9, 0.95, 1.0, 1.05, 1.1]
+
+wg = construct_wg_qe(
+    get_dict=get_dict,
+    get_list=get_list,
+    get_bulk_structure=get_bulk_structure,
+    calculate_qe=calculate_qe,
+    generate_structures=generate_structures,
+    plot_energy_volume_curve=plot_energy_volume_curve,
+    strain_lst=strain_lst
+)
+
+# wg.to_html('aiida_to_jobflow_qe.html')
+
+
+
+# %%
+
+write_workflow_json(wg=wg, file_name=workflow_json_filename)
+
+# %%
+
+flow = load_workflow_json(file_name=workflow_json_filename)
+
+# %%
+result = run_locally(flow)
+result
+
+

python_files/aiida_to_jobflow_simple.py

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+# %%
+
+from python_workflow_definition.aiida import write_workflow_json
+from python_workflow_definition.jobflow import load_workflow_json
+from aiida_workgraph import task, WorkGraph
+
+from aiida import load_profile
+load_profile()
+
+# %%
+from simple_workflow import (
+    add_x_and_y as _add_x_and_y,
+    add_x_and_y_and_z as _add_x_and_y_and_z,
+)
+
+# %%
+from aiida import orm
+
+add_x_and_y = task.pythonjob(outputs=["x", "y", "z"])(_add_x_and_y)
+add_x_and_y_and_z = task.pythonjob()(_add_x_and_y_and_z)
+
+# workgraph = write_workflow_json(filename='workflow_simple.json')
+
+# TODO: Create inputs rather than tasks out of data nodes
+wg = WorkGraph('wg-simple')
+
+add_x_and_y_task = wg.add_task(
+    add_x_and_y,
+    name='add_x_and_y',
+    x=orm.Int(1),
+    y=orm.Int(2),
+)
+
+add_x_and_y_and_z_task = wg.add_task(
+    add_x_and_y_and_z,
+    name='add_x_and_y_and_z',
+    x=add_x_and_y_task.outputs.x,
+    y=add_x_and_y_task.outputs.y,
+    z=add_x_and_y_task.outputs.z,
+)
+
+wg
+
+# %%
+def pickle_node(value):
+    """Handle data nodes"""
+    return value
+
+helper_1 = task.pythonjob()(pickle_node)
+helper_2 = task.pythonjob()(pickle_node)
+
+add_x_and_y = task.pythonjob(outputs=["x", "y", "z"])(_add_x_and_y)
+add_x_and_y_and_z = task.pythonjob()(_add_x_and_y_and_z)
+
+# workgraph = write_workflow_json(filename='workflow_simple.json')
+
+# TODO: Create inputs rather than tasks out of data nodes
+wg = WorkGraph('wg-simple')
+
+helper_task1 = wg.add_task(
+    helper_1,
+    name="x",
+    value=1
+)
+
+helper_task2 = wg.add_task(
+    helper_2,
+    name="y",
+    value=2
+)
+
+add_x_and_y_task = wg.add_task(
+    add_x_and_y,
+    name='add_x_and_y',
+    x=helper_task1.outputs.result,
+    y=helper_task2.outputs.result,
+)
+
+add_x_and_y_and_z_task = wg.add_task(
+    add_x_and_y_and_z,
+    name='add_x_and_y_and_z',
+    x=add_x_and_y_task.outputs.x,
+    y=add_x_and_y_task.outputs.y,
+    z=add_x_and_y_task.outputs.z,
+)
+
+wg
+
+# %%
+write_workflow_json(wg=wg, file_name="workflow_simple_aiida.json")
+
+
+

python_files/aiida_to_pyiron_base_qe.py

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+# %%
+from python_workflow_definition.aiida import write_workflow_json, construct_wg_qe
+from python_workflow_definition.pyiron_base import load_workflow_json
+from pyiron_base import Project
+
+from aiida import load_profile
+
+load_profile()
+
+workflow_json_filename = "workflow_qe_aiida.json"
+
+from aiida_workgraph import WorkGraph, task
+from typing import Any
+
+from quantum_espresso_workflow import generate_structures as _generate_structures
+from quantum_espresso_workflow import get_bulk_structure as _get_bulk_structure
+from quantum_espresso_workflow import calculate_qe as _calculate_qe
+from quantum_espresso_workflow import (
+    plot_energy_volume_curve as _plot_energy_volume_curve,
+)
+
+from python_workflow_definition.aiida import pickle_node, construct_wg_qe
+
+load_profile()
+
+get_bulk_structure = task.pythonjob(outputs=["structure"])(_get_bulk_structure)
+generate_structures = task.pythonjob()(_generate_structures)
+calculate_qe = task.pythonjob(outputs=["energy", "volume", "structure"])(_calculate_qe)
+plot_energy_volume_curve = task.pythonjob()(_plot_energy_volume_curve)
+
+strain_lst = [0.9, 0.95, 1.0, 1.05, 1.1]
+
+wg = construct_wg_qe(
+    get_bulk_structure=get_bulk_structure,
+    calculate_qe=calculate_qe,
+    generate_structures=generate_structures,
+    plot_energy_volume_curve=plot_energy_volume_curve,
+    strain_lst=strain_lst,
+)
+
+# raise SystemExit()
+
+# %%
+
+write_workflow_json(wg=wg, file_name=workflow_json_filename)
+wg.to_html('workflow_qe_aiida.html')
+
+wg.run()
+
+# %%
+
+pr = Project("test")
+pr.remove_jobs(recursive=True, silently=True)
+
+
+delayed_object = load_workflow_json(project=pr, file_name=workflow_json_filename)
+delayed_object.draw()
+
+
+delayed_object.pull()

python_files/universal_qe_to_aiida.py

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+# %%
+from python_workflow_definition.aiida import load_workflow_json
+
+# %%
+workgraph = load_workflow_json(filename='workflow_qe.json')
+
+# %%
+
+# TODO: Create inputs rather than tasks out of data nodes
+# workgraph
+
+# %%
+workgraph.tasks.get_bulk_structure.inputs.element
+
+# %%
+from aiida import load_profile
+load_profile()
+
+workgraph.run()
+
+
+# %%
+
+
+