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reformat JSON file #2

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Merged
merged 2 commits into from
Mar 10, 2025
Merged

reformat JSON file #2

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52ececb
reformat JSON file
jan-janssen Mar 10, 2025
2f452c7
rename JSON file
jan-janssen Mar 10, 2025
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2 changes: 1 addition & 1 deletion universal_qe_to_pyiron_base.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,7 @@
"metadata": {},
"outputs": [],
"source": [
"delayed_object = load_workflow_json(project=pr, file_name=\"workflow.json\")\n",
"delayed_object = load_workflow_json(project=pr, file_name=\"workflow_qe.json\")\n",
"delayed_object.draw()"
]
},
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1 change: 0 additions & 1 deletion workflow.json
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This file was deleted.

97 changes: 97 additions & 0 deletions workflow_qe.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,97 @@
{
"nodes": {
"0": "quantum_espresso_workflow.get_bulk_structure",
"1": "quantum_espresso_workflow.calculate_qe",
"2": "quantum_espresso_workflow.generate_structures",
"3": "quantum_espresso_workflow.calculate_qe",
"4": "quantum_espresso_workflow.calculate_qe",
"5": "quantum_espresso_workflow.calculate_qe",
"6": "quantum_espresso_workflow.calculate_qe",
"7": "quantum_espresso_workflow.calculate_qe",
"8": "quantum_espresso_workflow.plot_energy_volume_curve",
"9": "Al",
"10": 4.05,
"11": true,
"12": "mini",
"13": "python_workflow_definition.pyiron_base.get_dict",
"14": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"},
"15": [3, 3, 3],
"16": "vc-relax",
"17": 0.02,
"18": [0.9, 0.95, 1.0, 1.05, 1.1],
"19": "strain_0",
"20": "python_workflow_definition.pyiron_base.get_dict",
"21": "scf",
"22": "strain_1",
"23": "python_workflow_definition.pyiron_base.get_dict",
"24": "strain_2",
"25": "python_workflow_definition.pyiron_base.get_dict",
"26": "strain_3",
"27": "python_workflow_definition.pyiron_base.get_dict",
"28": "strain_4",
"29": "python_workflow_definition.pyiron_base.get_dict",
"30": "python_workflow_definition.pyiron_base.get_list",
"31": "python_workflow_definition.pyiron_base.get_list"
},
"edges": [
{"target": 0, "targetHandle": "name", "source": 9, "sourceHandle": null},
{"target": 0, "targetHandle": "a", "source": 10, "sourceHandle": null},
{"target": 0, "targetHandle": "cubic", "source": 11, "sourceHandle": null},
{"target": 1, "targetHandle": "working_directory", "source": 12, "sourceHandle": null},
{"target": 13, "targetHandle": "structure", "source": 0, "sourceHandle": null},
{"target": 13, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 13, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 13, "targetHandle": "calculation", "source": 16, "sourceHandle": null},
{"target": 13, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 1, "targetHandle": "input_dict", "source": 13, "sourceHandle": null},
{"target": 2, "targetHandle": "structure", "source": 1, "sourceHandle": "structure"},
{"target": 2, "targetHandle": "strain_lst", "source": 18, "sourceHandle": null},
{"target": 3, "targetHandle": "working_directory", "source": 19, "sourceHandle": null},
{"target": 20, "targetHandle": "structure", "source": 2, "sourceHandle": "0"},
{"target": 20, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 20, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 20, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 20, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 3, "targetHandle": "input_dict", "source": 20, "sourceHandle": null},
{"target": 4, "targetHandle": "working_directory", "source": 22, "sourceHandle": null},
{"target": 23, "targetHandle": "structure", "source": 2, "sourceHandle": "1"},
{"target": 23, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 23, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 23, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 23, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 4, "targetHandle": "input_dict", "source": 23, "sourceHandle": null},
{"target": 5, "targetHandle": "working_directory", "source": 24, "sourceHandle": null},
{"target": 25, "targetHandle": "structure", "source": 2, "sourceHandle": "2"},
{"target": 25, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 25, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 25, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 25, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 5, "targetHandle": "input_dict", "source": 25, "sourceHandle": null},
{"target": 6, "targetHandle": "working_directory", "source": 26, "sourceHandle": null},
{"target": 27, "targetHandle": "structure", "source": 2, "sourceHandle": "3"},
{"target": 27, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 27, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 27, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 27, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 6, "targetHandle": "input_dict", "source": 27, "sourceHandle": null},
{"target": 7, "targetHandle": "working_directory", "source": 28, "sourceHandle": null},
{"target": 29, "targetHandle": "structure", "source": 2, "sourceHandle": "4"},
{"target": 29, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 29, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 29, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 29, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 7, "targetHandle": "input_dict", "source": 29, "sourceHandle": null},
{"target": 30, "targetHandle": "0", "source": 3, "sourceHandle": "volume"},
{"target": 30, "targetHandle": "1", "source": 4, "sourceHandle": "volume"},
{"target": 30, "targetHandle": "2", "source": 5, "sourceHandle": "volume"},
{"target": 30, "targetHandle": "3", "source": 6, "sourceHandle": "volume"},
{"target": 30, "targetHandle": "4", "source": 7, "sourceHandle": "volume"},
{"target": 8, "targetHandle": "volume_lst", "source": 30, "sourceHandle": null},
{"target": 31, "targetHandle": "0", "source": 3, "sourceHandle": "energy"},
{"target": 31, "targetHandle": "1", "source": 4, "sourceHandle": "energy"},
{"target": 31, "targetHandle": "2", "source": 5, "sourceHandle": "energy"},
{"target": 31, "targetHandle": "3", "source": 6, "sourceHandle": "energy"},
{"target": 31, "targetHandle": "4", "source": 7, "sourceHandle": "energy"},
{"target": 8, "targetHandle": "energy_lst", "source": 31, "sourceHandle": null}
]
}
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