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update workflows
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2 files changed

+43
-43
lines changed

workflow_nfdi.json

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{
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"nodes": {
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"0": "nfdi_ing_workflow.generate_mesh",
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"1": "nfdi_ing_workflow.convert_to_xdmf",
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"2": "nfdi_ing_workflow.poisson",
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"3": "nfdi_ing_workflow.plot_over_line",
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"4": "nfdi_ing_workflow.substitute_macros",
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"5": "nfdi_ing_workflow.compile_paper",
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"6": 2.0
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},
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"nodes": [
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{"id": 0, "value": "nfdi_ing_workflow.generate_mesh"},
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{"id": 1, "value": "nfdi_ing_workflow.convert_to_xdmf"},
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{"id": 2, "value": "nfdi_ing_workflow.poisson"},
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{"id": 3, "value": "nfdi_ing_workflow.plot_over_line"},
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{"id": 4, "value": "nfdi_ing_workflow.substitute_macros"},
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{"id": 5, "value": "nfdi_ing_workflow.compile_paper"},
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{"id": 6, "value": 2.0}
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],
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"edges": [
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{"tn": 0, "th": "domain_size", "sn": 6, "sh": null},
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{"tn": 1, "th": "gmsh_output_file", "sn": 0, "sh": null},

workflow_qe.json

Lines changed: 34 additions & 34 deletions
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@@ -1,38 +1,38 @@
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{
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"nodes": {
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"0": "quantum_espresso_workflow.get_bulk_structure",
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"1": "quantum_espresso_workflow.calculate_qe",
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"2": "quantum_espresso_workflow.generate_structures",
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"3": "quantum_espresso_workflow.calculate_qe",
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"4": "quantum_espresso_workflow.calculate_qe",
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"5": "quantum_espresso_workflow.calculate_qe",
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"6": "quantum_espresso_workflow.calculate_qe",
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"7": "quantum_espresso_workflow.calculate_qe",
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"8": "quantum_espresso_workflow.plot_energy_volume_curve",
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"9": "Al",
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"10": 4.05,
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"11": true,
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"12": "mini",
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"13": "python_workflow_definition.shared.get_dict",
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"14": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"},
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"15": [3, 3, 3],
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"16": "vc-relax",
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"17": 0.02,
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"18": [0.9, 0.95, 1.0, 1.05, 1.1],
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"19": "strain_0",
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"20": "python_workflow_definition.shared.get_dict",
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"21": "scf",
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"22": "strain_1",
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"23": "python_workflow_definition.shared.get_dict",
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"24": "strain_2",
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"25": "python_workflow_definition.shared.get_dict",
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"26": "strain_3",
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"27": "python_workflow_definition.shared.get_dict",
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"28": "strain_4",
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"29": "python_workflow_definition.shared.get_dict",
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"30": "python_workflow_definition.shared.get_list",
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"31": "python_workflow_definition.shared.get_list"
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},
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"nodes": [
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{"id": 0, "value": "quantum_espresso_workflow.get_bulk_structure"},
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{"id": 1, "value": "quantum_espresso_workflow.calculate_qe"},
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{"id": 2, "value": "quantum_espresso_workflow.generate_structures"},
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{"id": 3, "value": "quantum_espresso_workflow.calculate_qe"},
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{"id": 4, "value": "quantum_espresso_workflow.calculate_qe"},
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{"id": 5, "value": "quantum_espresso_workflow.calculate_qe"},
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{"id": 6, "value": "quantum_espresso_workflow.calculate_qe"},
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{"id": 7, "value": "quantum_espresso_workflow.calculate_qe"},
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{"id": 8, "value": "quantum_espresso_workflow.plot_energy_volume_curve"},
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{"id": 9, "value": "Al"},
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{"id": 10, "value": 4.05},
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{"id": 11, "value": true},
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{"id": 12, "value": "mini"},
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{"id": 13, "value": "python_workflow_definition.shared.get_dict"},
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{"id": 14, "value": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"}},
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{"id": 15, "value": [3, 3, 3]},
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{"id": 16, "value": "vc-relax"},
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{"id": 17, "value": 0.02},
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{"id": 18, "value": [0.9, 0.95, 1.0, 1.05, 1.1]},
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{"id": 19, "value": "strain_0"},
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{"id": 20, "value": "python_workflow_definition.shared.get_dict"},
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{"id": 21, "value": "scf"},
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{"id": 22, "value": "strain_1"},
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{"id": 23, "value": "python_workflow_definition.shared.get_dict"},
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{"id": 24, "value": "strain_2"},
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{"id": 25, "value": "python_workflow_definition.shared.get_dict"},
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{"id": 26, "value": "strain_3"},
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{"id": 27, "value": "python_workflow_definition.shared.get_dict"},
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{"id": 28, "value": "strain_4"},
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{"id": 29, "value": "python_workflow_definition.shared.get_dict"},
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{"id": 30, "value": "python_workflow_definition.shared.get_list"},
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{"id": 31, "value": "python_workflow_definition.shared.get_list"}
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],
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"edges": [
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{"tn": 0, "th": "element", "sn": 9, "sh": null},
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{"tn": 0, "th": "a", "sn": 10, "sh": null},

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