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workflow_qe.json
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97 lines (97 loc) · 4.56 KB
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{
"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.shared.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.shared.get_dict",
"21": "scf",
"22": "strain_1",
"23": "python_workflow_definition.shared.get_dict",
"24": "strain_2",
"25": "python_workflow_definition.shared.get_dict",
"26": "strain_3",
"27": "python_workflow_definition.shared.get_dict",
"28": "strain_4",
"29": "python_workflow_definition.shared.get_dict",
"30": "python_workflow_definition.shared.get_list",
"31": "python_workflow_definition.shared.get_list"
},
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}