pyiron#
Define workflow with pyiron_base#
import numpy as np
from pyiron_base import job
from python_workflow_definition.pyiron_base import write_workflow_json
from workflow import (
calculate_qe as _calculate_qe,
generate_structures as _generate_structures,
get_bulk_structure as _get_bulk_structure,
plot_energy_volume_curve as _plot_energy_volume_curve,
)
workflow_json_filename = "pyiron_base_qe.json"
calculate_qe = job(_calculate_qe, output_key_lst=["energy", "volume", "structure"])
generate_structures = job(_generate_structures)
plot_energy_volume_curve = job(_plot_energy_volume_curve)
get_bulk_structure = job(_get_bulk_structure)
pseudopotentials = {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"}
structure = get_bulk_structure(
element="Al",
a=4.04,
cubic=True,
)
calc_mini = calculate_qe(
working_directory="mini",
input_dict={
"structure": structure,
"pseudopotentials": pseudopotentials,
"kpts": (3, 3, 3),
"calculation": "vc-relax",
"smearing": 0.02,
},
)
number_of_strains = 5
structure_lst = generate_structures( # the generate_structures() function is not available in the workflow graph
structure=calc_mini.output.structure,
strain_lst=np.linspace(0.9, 1.1, number_of_strains),
list_length=number_of_strains,
)
job_strain_lst = []
for i, structure_strain in enumerate(structure_lst):
calc_strain = calculate_qe(
working_directory="strain_" + str(i),
input_dict={
"structure": structure_strain,
"pseudopotentials": pseudopotentials,
"kpts": (3, 3, 3),
"calculation": "scf",
"smearing": 0.02,
},
)
job_strain_lst.append(calc_strain)
plot = plot_energy_volume_curve(
volume_lst=[job.output.volume for job in job_strain_lst],
energy_lst=[job.output.energy for job in job_strain_lst],
)
write_workflow_json(delayed_object=plot, file_name=workflow_json_filename)
!cat {workflow_json_filename}
{
"version": "0.1.0",
"nodes": [
{
"id": 0,
"type": "function",
"value": "workflow.plot_energy_volume_curve"
},
{
"id": 1,
"type": "function",
"value": "python_workflow_definition.shared.get_list"
},
{
"id": 2,
"type": "function",
"value": "workflow.calculate_qe"
},
{
"id": 3,
"type": "function",
"value": "python_workflow_definition.shared.get_dict"
},
{
"id": 4,
"type": "function",
"value": "workflow.generate_structures"
},
{
"id": 5,
"type": "function",
"value": "workflow.calculate_qe"
},
{
"id": 6,
"type": "function",
"value": "python_workflow_definition.shared.get_dict"
},
{
"id": 7,
"type": "function",
"value": "workflow.get_bulk_structure"
},
{
"id": 8,
"type": "function",
"value": "workflow.calculate_qe"
},
{
"id": 9,
"type": "function",
"value": "python_workflow_definition.shared.get_dict"
},
{
"id": 10,
"type": "function",
"value": "workflow.calculate_qe"
},
{
"id": 11,
"type": "function",
"value": "python_workflow_definition.shared.get_dict"
},
{
"id": 12,
"type": "function",
"value": "workflow.calculate_qe"
},
{
"id": 13,
"type": "function",
"value": "python_workflow_definition.shared.get_dict"
},
{
"id": 14,
"type": "function",
"value": "workflow.calculate_qe"
},
{
"id": 15,
"type": "function",
"value": "python_workflow_definition.shared.get_dict"
},
{
"id": 16,
"type": "function",
"value": "python_workflow_definition.shared.get_list"
},
{
"id": 17,
"type": "input",
"name": "working_directory_0",
"value": "strain_0"
},
{
"id": 18,
"type": "input",
"name": "working_directory_1",
"value": "mini"
},
{
"id": 19,
"type": "input",
"name": "element",
"value": "Al"
},
{
"id": 20,
"type": "input",
"name": "a",
"value": 4.04
},
{
"id": 21,
"type": "input",
"name": "cubic",
"value": true
},
{
"id": 22,
"type": "input",
"name": "pseudopotentials",
"value": {
"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"
}
},
{
"id": 23,
"type": "input",
"name": "kpts",
"value": [
3,
3,
3
]
},
{
"id": 24,
"type": "input",
"name": "calculation_0",
"value": "vc-relax"
},
{
"id": 25,
"type": "input",
"name": "smearing",
"value": 0.02
},
{
"id": 26,
"type": "input",
"name": "strain_lst",
"value": [
0.9,
0.9500000000000001,
1.0,
1.05,
1.1
]
},
{
"id": 27,
"type": "input",
"name": "calculation_1",
"value": "scf"
},
{
"id": 28,
"type": "input",
"name": "working_directory_2",
"value": "strain_1"
},
{
"id": 29,
"type": "input",
"name": "working_directory_3",
"value": "strain_2"
},
{
"id": 30,
"type": "input",
"name": "working_directory_4",
"value": "strain_3"
},
{
"id": 31,
"type": "input",
"name": "working_directory_5",
"value": "strain_4"
},
{
"id": 32,
"type": "output",
"name": "result"
}
],
"edges": [
{
"target": 0,
"targetPort": "volume_lst",
"source": 1,
"sourcePort": null
},
{
"target": 1,
"targetPort": "0",
"source": 2,
"sourcePort": "volume"
},
{
"target": 2,
"targetPort": "working_directory",
"source": 17,
"sourcePort": null
},
{
"target": 2,
"targetPort": "input_dict",
"source": 3,
"sourcePort": null
},
{
"target": 3,
"targetPort": "structure",
"source": 4,
"sourcePort": "s_0"
},
{
"target": 4,
"targetPort": "structure",
"source": 5,
"sourcePort": "structure"
},
{
"target": 5,
"targetPort": "working_directory",
"source": 18,
"sourcePort": null
},
{
"target": 5,
"targetPort": "input_dict",
"source": 6,
"sourcePort": null
},
{
"target": 6,
"targetPort": "structure",
"source": 7,
"sourcePort": null
},
{
"target": 7,
"targetPort": "element",
"source": 19,
"sourcePort": null
},
{
"target": 7,
"targetPort": "a",
"source": 20,
"sourcePort": null
},
{
"target": 7,
"targetPort": "cubic",
"source": 21,
"sourcePort": null
},
{
"target": 6,
"targetPort": "pseudopotentials",
"source": 22,
"sourcePort": null
},
{
"target": 6,
"targetPort": "kpts",
"source": 23,
"sourcePort": null
},
{
"target": 6,
"targetPort": "calculation",
"source": 24,
"sourcePort": null
},
{
"target": 6,
"targetPort": "smearing",
"source": 25,
"sourcePort": null
},
{
"target": 4,
"targetPort": "strain_lst",
"source": 26,
"sourcePort": null
},
{
"target": 3,
"targetPort": "pseudopotentials",
"source": 22,
"sourcePort": null
},
{
"target": 3,
"targetPort": "kpts",
"source": 23,
"sourcePort": null
},
{
"target": 3,
"targetPort": "calculation",
"source": 27,
"sourcePort": null
},
{
"target": 3,
"targetPort": "smearing",
"source": 25,
"sourcePort": null
},
{
"target": 1,
"targetPort": "1",
"source": 8,
"sourcePort": "volume"
},
{
"target": 8,
"targetPort": "working_directory",
"source": 28,
"sourcePort": null
},
{
"target": 8,
"targetPort": "input_dict",
"source": 9,
"sourcePort": null
},
{
"target": 9,
"targetPort": "structure",
"source": 4,
"sourcePort": "s_1"
},
{
"target": 9,
"targetPort": "pseudopotentials",
"source": 22,
"sourcePort": null
},
{
"target": 9,
"targetPort": "kpts",
"source": 23,
"sourcePort": null
},
{
"target": 9,
"targetPort": "calculation",
"source": 27,
"sourcePort": null
},
{
"target": 9,
"targetPort": "smearing",
"source": 25,
"sourcePort": null
},
{
"target": 1,
"targetPort": "2",
"source": 10,
"sourcePort": "volume"
},
{
"target": 10,
"targetPort": "working_directory",
"source": 29,
"sourcePort": null
},
{
"target": 10,
"targetPort": "input_dict",
"source": 11,
"sourcePort": null
},
{
"target": 11,
"targetPort": "structure",
"source": 4,
"sourcePort": "s_2"
},
{
"target": 11,
"targetPort": "pseudopotentials",
"source": 22,
"sourcePort": null
},
{
"target": 11,
"targetPort": "kpts",
"source": 23,
"sourcePort": null
},
{
"target": 11,
"targetPort": "calculation",
"source": 27,
"sourcePort": null
},
{
"target": 11,
"targetPort": "smearing",
"source": 25,
"sourcePort": null
},
{
"target": 1,
"targetPort": "3",
"source": 12,
"sourcePort": "volume"
},
{
"target": 12,
"targetPort": "working_directory",
"source": 30,
"sourcePort": null
},
{
"target": 12,
"targetPort": "input_dict",
"source": 13,
"sourcePort": null
},
{
"target": 13,
"targetPort": "structure",
"source": 4,
"sourcePort": "s_3"
},
{
"target": 13,
"targetPort": "pseudopotentials",
"source": 22,
"sourcePort": null
},
{
"target": 13,
"targetPort": "kpts",
"source": 23,
"sourcePort": null
},
{
"target": 13,
"targetPort": "calculation",
"source": 27,
"sourcePort": null
},
{
"target": 13,
"targetPort": "smearing",
"source": 25,
"sourcePort": null
},
{
"target": 1,
"targetPort": "4",
"source": 14,
"sourcePort": "volume"
},
{
"target": 14,
"targetPort": "working_directory",
"source": 31,
"sourcePort": null
},
{
"target": 14,
"targetPort": "input_dict",
"source": 15,
"sourcePort": null
},
{
"target": 15,
"targetPort": "structure",
"source": 4,
"sourcePort": "s_4"
},
{
"target": 15,
"targetPort": "pseudopotentials",
"source": 22,
"sourcePort": null
},
{
"target": 15,
"targetPort": "kpts",
"source": 23,
"sourcePort": null
},
{
"target": 15,
"targetPort": "calculation",
"source": 27,
"sourcePort": null
},
{
"target": 15,
"targetPort": "smearing",
"source": 25,
"sourcePort": null
},
{
"target": 0,
"targetPort": "energy_lst",
"source": 16,
"sourcePort": null
},
{
"target": 16,
"targetPort": "0",
"source": 2,
"sourcePort": "energy"
},
{
"target": 16,
"targetPort": "1",
"source": 8,
"sourcePort": "energy"
},
{
"target": 16,
"targetPort": "2",
"source": 10,
"sourcePort": "energy"
},
{
"target": 16,
"targetPort": "3",
"source": 12,
"sourcePort": "energy"
},
{
"target": 16,
"targetPort": "4",
"source": 14,
"sourcePort": "energy"
},
{
"target": 32,
"targetPort": null,
"source": 0,
"sourcePort": null
}
]
}
Load Workflow with aiida#
from aiida import orm, load_profile
load_profile()
Profile<uuid='3ce302a995914d2e8a7b6327a10fe381' name='pwd'>
from python_workflow_definition.aiida import load_workflow_json
wg = load_workflow_json(file_name=workflow_json_filename)
wg.nodes.get_bulk_structure8.inputs.a.value = orm.Float(4.05)
wg.run()
05/24/2025 06:00:13 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_bulk_structure8
05/24/2025 06:00:13 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_bulk_structure8, type: PyFunction, finished.
05/24/2025 06:00:13 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_dict7
05/24/2025 06:00:14 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_dict7, type: PyFunction, finished.
05/24/2025 06:00:14 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: calculate_qe6
[jupyter-pythonworkflow-fl--x---d7231032:10471] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
05/24/2025 06:01:04 AM <10378> aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode: [WARNING] Found extra results that are not included in the output: dict_keys(['energy', 'volume'])
05/24/2025 06:01:04 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: calculate_qe6, type: PyFunction, finished.
05/24/2025 06:01:04 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: generate_structures5
05/24/2025 06:01:05 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: generate_structures5, type: PyFunction, finished.
05/24/2025 06:01:05 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_dict4,get_dict10,get_dict12,get_dict14,get_dict16
05/24/2025 06:01:05 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_dict4, type: PyFunction, finished.
05/24/2025 06:01:06 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: calculate_qe3,get_dict10,get_dict12,get_dict14,get_dict16
[jupyter-pythonworkflow-fl--x---d7231032:10486] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
05/24/2025 06:01:16 AM <10378> aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode: [WARNING] Found extra results that are not included in the output: dict_keys(['structure'])
05/24/2025 06:01:16 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: calculate_qe3, type: PyFunction, finished.
05/24/2025 06:01:16 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_dict10,get_dict12,get_dict14,get_dict16
05/24/2025 06:01:18 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_dict10, type: PyFunction, finished.
05/24/2025 06:01:18 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: calculate_qe9,get_dict12,get_dict14,get_dict16
[jupyter-pythonworkflow-fl--x---d7231032:10497] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
05/24/2025 06:01:30 AM <10378> aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode: [WARNING] Found extra results that are not included in the output: dict_keys(['structure'])
05/24/2025 06:01:30 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: calculate_qe9, type: PyFunction, finished.
05/24/2025 06:01:30 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_dict12,get_dict14,get_dict16
05/24/2025 06:01:31 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_dict12, type: PyFunction, finished.
05/24/2025 06:01:31 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: calculate_qe11,get_dict14,get_dict16
[jupyter-pythonworkflow-fl--x---d7231032:10508] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
05/24/2025 06:01:43 AM <10378> aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode: [WARNING] Found extra results that are not included in the output: dict_keys(['structure'])
05/24/2025 06:01:43 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: calculate_qe11, type: PyFunction, finished.
05/24/2025 06:01:43 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_dict14,get_dict16
05/24/2025 06:01:44 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_dict14, type: PyFunction, finished.
05/24/2025 06:01:44 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: calculate_qe13,get_dict16
[jupyter-pythonworkflow-fl--x---d7231032:10519] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
05/24/2025 06:01:57 AM <10378> aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode: [WARNING] Found extra results that are not included in the output: dict_keys(['structure'])
05/24/2025 06:01:58 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: calculate_qe13, type: PyFunction, finished.
05/24/2025 06:01:58 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_dict16
05/24/2025 06:01:58 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_dict16, type: PyFunction, finished.
05/24/2025 06:01:58 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: calculate_qe15
[jupyter-pythonworkflow-fl--x---d7231032:10531] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
05/24/2025 06:02:13 AM <10378> aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode: [WARNING] Found extra results that are not included in the output: dict_keys(['structure'])
05/24/2025 06:02:13 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: calculate_qe15, type: PyFunction, finished.
05/24/2025 06:02:13 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_list2,get_list17
05/24/2025 06:02:13 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_list2, type: PyFunction, finished.
05/24/2025 06:02:14 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_list17
05/24/2025 06:02:14 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: get_list17, type: PyFunction, finished.
05/24/2025 06:02:14 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run: plot_energy_volume_curve1
05/24/2025 06:02:15 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|update_task_state]: Task: plot_energy_volume_curve1, type: PyFunction, finished.
05/24/2025 06:02:15 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|continue_workgraph]: tasks ready to run:
05/24/2025 06:02:15 AM <10378> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [249|WorkGraphEngine|finalize]: Finalize workgraph.
Load Workflow with jobflow#
from python_workflow_definition.jobflow import load_workflow_json
from jobflow.managers.local import run_locally
flow = load_workflow_json(file_name=workflow_json_filename)
flow[0].function_kwargs["a"] = 4.05
result = run_locally(flow)
result
2025-05-24 06:02:16,526 INFO Started executing jobs locally
2025-05-24 06:02:16,619 INFO Starting job - get_bulk_structure (49008d34-c2c0-41a9-a7cb-17f68fd503d3)
2025-05-24 06:02:16,622 INFO Finished job - get_bulk_structure (49008d34-c2c0-41a9-a7cb-17f68fd503d3)
2025-05-24 06:02:16,623 INFO Starting job - get_dict (f81de048-62e5-448c-9783-fc9cb4d4bb7d)
2025-05-24 06:02:16,625 INFO Finished job - get_dict (f81de048-62e5-448c-9783-fc9cb4d4bb7d)
2025-05-24 06:02:16,625 INFO Starting job - calculate_qe (e7891e79-cd64-4e19-b474-4e5c4521807b)
[jupyter-pythonworkflow-fl--x---d7231032:10547] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
2025-05-24 06:03:08,574 INFO Finished job - calculate_qe (e7891e79-cd64-4e19-b474-4e5c4521807b)
2025-05-24 06:03:08,576 INFO Starting job - generate_structures (05513874-a1a3-428c-91ad-7ba4f44d13c4)
2025-05-24 06:03:08,580 INFO Finished job - generate_structures (05513874-a1a3-428c-91ad-7ba4f44d13c4)
2025-05-24 06:03:08,580 INFO Starting job - get_dict (4b033be6-d0c6-4bc4-8f10-eb0ff6ad94f8)
2025-05-24 06:03:08,582 INFO Finished job - get_dict (4b033be6-d0c6-4bc4-8f10-eb0ff6ad94f8)
2025-05-24 06:03:08,583 INFO Starting job - get_dict (8fb5c055-10cd-4cf0-adcc-57703638e0c8)
2025-05-24 06:03:08,584 INFO Finished job - get_dict (8fb5c055-10cd-4cf0-adcc-57703638e0c8)
2025-05-24 06:03:08,585 INFO Starting job - get_dict (0bc6f831-f685-4688-9f9a-194271b83d48)
2025-05-24 06:03:08,586 INFO Finished job - get_dict (0bc6f831-f685-4688-9f9a-194271b83d48)
2025-05-24 06:03:08,587 INFO Starting job - get_dict (90ac5a4e-6464-48c8-ae33-8efebb8ce336)
2025-05-24 06:03:08,588 INFO Finished job - get_dict (90ac5a4e-6464-48c8-ae33-8efebb8ce336)
2025-05-24 06:03:08,589 INFO Starting job - get_dict (d7a2d06e-aae2-40c6-914e-6145f1e22f35)
2025-05-24 06:03:08,590 INFO Finished job - get_dict (d7a2d06e-aae2-40c6-914e-6145f1e22f35)
2025-05-24 06:03:08,591 INFO Starting job - calculate_qe (7896c29a-eef8-425a-89b9-15c31c5b7555)
[jupyter-pythonworkflow-fl--x---d7231032:10573] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
2025-05-24 06:03:19,134 INFO Finished job - calculate_qe (7896c29a-eef8-425a-89b9-15c31c5b7555)
2025-05-24 06:03:19,135 INFO Starting job - calculate_qe (b7eb8441-9b20-4560-8fee-06794bc3eb04)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
[jupyter-pythonworkflow-fl--x---d7231032:10584] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
2025-05-24 06:03:30,644 INFO Finished job - calculate_qe (b7eb8441-9b20-4560-8fee-06794bc3eb04)
2025-05-24 06:03:30,645 INFO Starting job - calculate_qe (010f3f1a-792c-49ce-bbc8-d09be700575c)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
[jupyter-pythonworkflow-fl--x---d7231032:10595] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
2025-05-24 06:03:43,945 INFO Finished job - calculate_qe (010f3f1a-792c-49ce-bbc8-d09be700575c)
2025-05-24 06:03:43,946 INFO Starting job - calculate_qe (b3b51b0e-49b7-4758-a561-94218cd03d6f)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
[jupyter-pythonworkflow-fl--x---d7231032:10605] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
2025-05-24 06:03:57,230 INFO Finished job - calculate_qe (b3b51b0e-49b7-4758-a561-94218cd03d6f)
2025-05-24 06:03:57,231 INFO Starting job - calculate_qe (29c5cbc6-5912-48df-9cf7-ced1c0aad822)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
[jupyter-pythonworkflow-fl--x---d7231032:10615] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
2025-05-24 06:04:07,269 INFO Finished job - calculate_qe (29c5cbc6-5912-48df-9cf7-ced1c0aad822)
2025-05-24 06:04:07,271 INFO Starting job - get_list (21df1d62-03ff-4f7c-ae36-34c9cb809b32)
2025-05-24 06:04:07,277 INFO Finished job - get_list (21df1d62-03ff-4f7c-ae36-34c9cb809b32)
2025-05-24 06:04:07,277 INFO Starting job - get_list (b1c1cd99-997b-4f4d-ad01-0e3af8c6a929)
2025-05-24 06:04:07,288 INFO Finished job - get_list (b1c1cd99-997b-4f4d-ad01-0e3af8c6a929)
2025-05-24 06:04:07,289 INFO Starting job - plot_energy_volume_curve (eb6fcf91-a5b3-4ddd-be2e-7406b51e5084)
2025-05-24 06:04:07,353 INFO Finished job - plot_energy_volume_curve (eb6fcf91-a5b3-4ddd-be2e-7406b51e5084)
2025-05-24 06:04:07,354 INFO Finished executing jobs locally
{'49008d34-c2c0-41a9-a7cb-17f68fd503d3': {1: Response(output='{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.05, 0.0, 0.0], [0.0, 4.05, 0.0], [0.0, 0.0, 4.05]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.025, 2.025], [2.025, 0.0, 2.025], [2.025, 2.025, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'f81de048-62e5-448c-9783-fc9cb4d4bb7d': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.05, 0.0, 0.0], [0.0, 4.05, 0.0], [0.0, 0.0, 4.05]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.025, 2.025], [2.025, 0.0, 2.025], [2.025, 2.025, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation': 'vc-relax', 'smearing': 0.02}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'e7891e79-cd64-4e19-b474-4e5c4521807b': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.045637215946847, 0.0, 0.0], [0.0, 4.045637215946847, 0.0], [0.0, 0.0, 4.045637215946846]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.022818607973423, 2.022818607973423], [2.022818607973423, 0.0, 2.022818607973423], [2.022818607973423, 2.022818607973423, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'energy': -1074.9365262253593, 'volume': 66.21567448236276}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'05513874-a1a3-428c-91ad-7ba4f44d13c4': {1: Response(output={'s_0': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[3.9060197859621546, 0.0, 0.0], [0.0, 3.9060197859621546, 0.0], [0.0, 0.0, 3.9060197859621537]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 1.9530098929810769, 1.9530098929810769], [1.9530098929810769, 0.0, 1.9530098929810769], [1.9530098929810769, 1.9530098929810769, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 's_1': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[3.977053844318055, 0.0, 0.0], [0.0, 3.977053844318055, 0.0], [0.0, 0.0, 3.9770538443180543]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 1.9885269221590272, 1.9885269221590272], [1.9885269221590272, 0.0, 1.9885269221590272], [1.9885269221590272, 1.9885269221590272, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 's_2': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.045637215946847, 0.0, 0.0], [0.0, 4.045637215946847, 0.0], [0.0, 0.0, 4.045637215946846]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.022818607973423, 2.022818607973423], [2.022818607973423, 0.0, 2.022818607973423], [2.022818607973423, 2.022818607973423, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 's_3': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.111970927282963, 0.0, 0.0], [0.0, 4.111970927282963, 0.0], [0.0, 0.0, 4.111970927282961]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0559854636414805, 2.05598546364148], [2.0559854636414805, 0.0, 2.05598546364148], [2.0559854636414805, 2.0559854636414805, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 's_4': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.176230852372187, 0.0, 0.0], [0.0, 4.176230852372187, 0.0], [0.0, 0.0, 4.1762308523721865]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0881154261860932, 2.0881154261860932], [2.0881154261860932, 0.0, 2.0881154261860932], [2.0881154261860932, 2.0881154261860932, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}'}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'4b033be6-d0c6-4bc4-8f10-eb0ff6ad94f8': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[3.977053844318055, 0.0, 0.0], [0.0, 3.977053844318055, 0.0], [0.0, 0.0, 3.9770538443180543]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 1.9885269221590272, 1.9885269221590272], [1.9885269221590272, 0.0, 1.9885269221590272], [1.9885269221590272, 1.9885269221590272, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation': 'scf', 'smearing': 0.02}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'8fb5c055-10cd-4cf0-adcc-57703638e0c8': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.045637215946847, 0.0, 0.0], [0.0, 4.045637215946847, 0.0], [0.0, 0.0, 4.045637215946846]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.022818607973423, 2.022818607973423], [2.022818607973423, 0.0, 2.022818607973423], [2.022818607973423, 2.022818607973423, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation': 'scf', 'smearing': 0.02}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'0bc6f831-f685-4688-9f9a-194271b83d48': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.111970927282963, 0.0, 0.0], [0.0, 4.111970927282963, 0.0], [0.0, 0.0, 4.111970927282961]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0559854636414805, 2.05598546364148], [2.0559854636414805, 0.0, 2.05598546364148], [2.0559854636414805, 2.0559854636414805, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation': 'scf', 'smearing': 0.02}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'90ac5a4e-6464-48c8-ae33-8efebb8ce336': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.176230852372187, 0.0, 0.0], [0.0, 4.176230852372187, 0.0], [0.0, 0.0, 4.1762308523721865]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0881154261860932, 2.0881154261860932], [2.0881154261860932, 0.0, 2.0881154261860932], [2.0881154261860932, 2.0881154261860932, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation': 'scf', 'smearing': 0.02}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'd7a2d06e-aae2-40c6-914e-6145f1e22f35': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[3.9060197859621546, 0.0, 0.0], [0.0, 3.9060197859621546, 0.0], [0.0, 0.0, 3.9060197859621537]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 1.9530098929810769, 1.9530098929810769], [1.9530098929810769, 0.0, 1.9530098929810769], [1.9530098929810769, 1.9530098929810769, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation': 'scf', 'smearing': 0.02}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'7896c29a-eef8-425a-89b9-15c31c5b7555': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[3.97705382693461, 0.0, 0.0], [0.0, 3.97705382693461, 0.0], [0.0, 0.0, 3.9770538269346]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 1.9885269135082753, 1.9885269135082753], [1.9885269135082753, 0.0, 1.9885269135082753], [1.9885269135082753, 1.9885269135082753, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'energy': -1074.9161488594596, 'volume': 62.90488993338486}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'b7eb8441-9b20-4560-8fee-06794bc3eb04': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.045637198263626, 0.0, 0.0], [0.0, 4.045637198263626, 0.0], [0.0, 0.0, 4.045637198263626]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0228185991583882, 2.0228185991583882], [2.0228185991583882, 0.0, 2.0228185991583882], [2.0228185991583882, 2.0228185991583882, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'energy': -1074.936524166835, 'volume': 66.21567361408935}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'010f3f1a-792c-49ce-bbc8-d09be700575c': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.111970909309796, 0.0, 0.0], [0.0, 4.111970909309796, 0.0], [0.0, 0.0, 4.111970909309796]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0559854546134178, 2.0559854546134178], [2.0559854546134178, 0.0, 2.0559854546134178], [2.0559854546134178, 2.0559854546134178, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'energy': -1074.9192860025805, 'volume': 69.52645729479359}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'b3b51b0e-49b7-4758-a561-94218cd03d6f': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.17623083411815, 0.0, 0.0], [0.0, 4.17623083411815, 0.0], [0.0, 0.0, 4.17623083411815]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.0881154170729803, 2.0881154170729803], [2.0881154170729803, 0.0, 2.0881154170729803], [2.0881154170729803, 2.0881154170729803, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'energy': -1074.8737904693437, 'volume': 72.83724097549829}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'29c5cbc6-5912-48df-9cf7-ced1c0aad822': {1: Response(output={'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[3.9060197688891853, 0.0, 0.0], [0.0, 3.9060197688891853, 0.0], [0.0, 0.0, 3.9060197688891853]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 1.9530098844635175, 1.9530098844635175], [1.9530098844635175, 0.0, 1.9530098844635175], [1.9530098844635175, 1.9530098844635175, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}', 'energy': -1074.845744615063, 'volume': 59.59410625268013}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'21df1d62-03ff-4f7c-ae36-34c9cb809b32': {1: Response(output=[-1074.845744615063, -1074.9161488594596, -1074.936524166835, -1074.9192860025805, -1074.8737904693437], detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'b1c1cd99-997b-4f4d-ad01-0e3af8c6a929': {1: Response(output=[59.59410625268013, 62.90488993338486, 66.21567361408935, 69.52645729479359, 72.83724097549829], detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))},
'eb6fcf91-a5b3-4ddd-be2e-7406b51e5084': {1: Response(output=None, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/jovyan/example_workflows/quantum_espresso'))}}